7th International Conference on Multiscale Materials Modeling...2 MMM2104 7th International...
Transcript of 7th International Conference on Multiscale Materials Modeling...2 MMM2104 7th International...
6–10 October 2014Berkeley, California
mmm2014berkeley.iop.org
7th International Conference on Multiscale Materials
Modeling
Handbook
MMM2104 7th International Conference on Multiscale Materials Modeling 1
Contents Sponsors 1
Contact information 2
Organizing committee 2
International advisory committee 2
Venue 3
Accommodation 4
Registration 4
Catering 5
Social program 6
Travel 7
Instructions for presenters 8
Exhibition 10
Health and safety 11
Program 12
Sponsors
Elsevier http://www.journals.elsevier.com/computational‐materials‐science/ DSM http://www.dsm.com/corporate/home.html Lawrence Livermore National Laboratory https://www.llnl.gov/ National Science Foundation http://www.nsf.gov/
2 MMM2104 7th International Conference on Multiscale Materials Modeling
Contact information Claire Garland Email: [email protected] Tel: +44 (0)20 7470 4840 Mobile: +44 (0)7881 923 142 Organizing committee W Cai, Chair (Stanford) G Galli (U Chicago) A Arsenlis (LLNL) A Minor (UC Berkeley) V Bulatov (LLNL) International advisory committee Mikko Alava, Helsinki University of Technology, Finland Esteban Busso, ONERA ‐ National Aerospace Research Laboratory, France Dennis Dimiduk, Air Force Research Laboratory, USA Weinan E, Princeton University, USA Anter El‐Azab, Purdue University, USA Nasr Ghoniem, University of California Los Angeles, USA Somnath Ghosh, Johns Hopkins University, USA Peter Gumbsch, University of Karlsruhe, Germany Zheng‐Xiao Guo, University College London, UK Ladislas Kubin, LEM, CNRS‐ONERA, France Richard LeSar, Iowa State University, USA Ju Li, Massachusetts Institute of Technology, USA Javier Llorca, Polytechnic University of Madrid, Spain M. Carmen Miguel, Universitat de Barcelona, Spain Stefan Mueller, Universität Bonn, Germany Shuji Ogata, Nagoya Institute of Technology, Japan Michael Ortiz, California Institute of Technology, USA Dierk Raabe, Max‐Planck‐Institut für Eisneforschung, Germany Yoji Shibutani, Osaka University, Japan David Srolovitz, University of Pennsylvania, USA Yoshihiro Tomita, Fukui University of Technology, Japan Erik van der Giessen, University of Groningen, Netherlands Francois Willaime, SRMP, CEA/Saclay, France Dieter Wolf, Argonne National Laboratory, USA C H Woo, Hong Kong Polytechnic University Sidney Yip, Massachusetts Institute of Technology, USA Michael Zaiser, University of Edinburgh, UK We hope that your time at the conference is enjoyable. However, should you encounter any problems during your stay, please report them to the registration desk as soon as possible. The conference team will make every effort to rectify the issue as soon as possible. Disclaimer We accept no responsibility for any accident, loss or damage to participants or their property during the conference.
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Venue MMM 2014 will be held at the DoubleTree by Hilton Berkeley Marina from October 6‐10, 2014. The talks will be held in the Ballroom, divisible into 4 sections and denoted as Angel, Belvedere, Yerba and Treasure on the map below, the Mariposa and the California rooms. Refreshments and lunch will be held in the tent, overlooking the Marina.
DoubleTree by Hilton Berkeley Marina 200 Marina Blvd Berkeley California 94710 USA Tel: 1‐510‐548‐7920
Floor plan
Hotel amenities
• Complimentary on‐site guest parking • Gift shop • Complimentary hotel shuttle within 3‐mile radius • Dry cleaning services • Bay Grille restaurant – Marina views and California‐cuisine dining • Bay Lounge – Indoor and outdoor lounge space • 24 – Hour Business Center equipped with fax, computer and complimentary printing services • Photocopying service / Fax
Some of the hotel’s amenities are for residential guests only.
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Bar opening hours The bar will be open daily from 11am – 12am midnight. Accommodation Rooms at the DoubleTree by Hilton feature a work station, a telephone with voicemail, high‐speed internet access (FREE for basic access, $9.95 for video streaming), pay‐per‐view in‐room movies, complimentary cable TV, a hairdryer, an iron and ironing board and a coffee maker. All rooms have either a patio or balcony. Check in is available from the main reception desk from 4pm on the scheduled day of your arrival. On check out, rooms must be vacated by 12pm and keys are to be returned to reception. The hotel offers a heated indoor swimming pool, complimentary use of the Fitness Center and access to the Berkeley Marina walking trails. There is also the Bay Grille Restaurant, offering California‐cuisine dining and the bay lounge for cocktails and drinks. The hotel also offers room‐service.
Luggage store There is a luggage storage area available at reception which can be used for guests arriving before check in, or after check‐out. Internet access Complimentary WiFi access is available for all residential participants. Information on how to access the WiFi will be provided upon check in. For non‐residents, WiFi can be accessed in the hotel lobby; the code is ‘hotelguest’. There will be no WiFi signal in the conference rooms but additional free WiFi access will be arranged in the quarterdeck room next to the Isles Ballroom. Registration Conference registration will be held in the hotel foyer at the times indicated below. Sunday, October 5th 4pm‐6pm Monday, October 6th 7am‐6:30pm Tuesday, October 7th 7.30am‐6:30pm Wednesday, October 8th 7.30am‐2pm Thursday, October 9th 7.30am‐6:30pm Friday, October 10th 7.30am‐2pm
Each participant will receive a delegate pack containing a pen and pad, a copy of the program, a list of participants and a badge*. Abstracts will be available in digital format only, but can be printed from the website.
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*Please wear your badge at all times, as this will help with security and catering, and enable you to identify fellow participants. Replacement badges can be issued from the registration desk. On departure, please return your badge to the reception desk to be recycled. Payment The organizers reserve the right to refuse admission to any participant who has failed to pay their registration fee in full prior to the start of the event. Catering Sunday reception, breakfast, refreshments and lunch are included in the registration fee and served at set times throughout the program (see the timetable below). All meals will be held in the tent overlooking the Marina. Note that lunch is not included on Wednesday or Friday. The reception on Sunday, October 5th will be held on the Patio of the Bay Lounge. In case of inclement weather, the reception will be held in the tent. Sunday Time Reception 5.30pm‐7:30pm Monday Time Breakfast 7am‐8am Coffee break 9:30am‐10am Lunch 12:30pm‐2pm Tea break 3:30pm‐4pm Beer reception 8:30pm‐9:30pm
Tuesday Time Breakfast 7am‐8am Coffee break 9:30am‐10am Lunch 12:30pm‐2pm Tea break 3:30pm‐4pm Wednesday Time Breakfast 7am‐8am Coffee break 9:30am‐10am Thursday Time Breakfast 7am‐8am Coffee break 9:30am‐10am Lunch 12:30pm‐2pm Tea break 3:30pm‐4pm Beer reception 8:30pm‐9:30pm Friday Time Breakfast 7am‐8am Coffee break 9.30am‐10am
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Social program Sunday October 5, 2014 A reception with light entrees will be held on the patio in the Bay Lounge from 5:30pm‐7:30pm. In case of inclement weather, the reception will be moved to the tent. All participants are welcome to attend. Monday October 6, 2014 A beer reception will be held alongside the poster session on Monday, October 6th from 8:30pm to 9:30pm. The reception will be held in the tent overlooking the Marina. Tuesday October 7, 2014 The conference dinner will be held at The Faculty Club, University of California at Berkeley on Tuesday October 7, 2014; for more information visit the website at http://www.berkeleyfacultyclub.com. Coaches will be provided to transport participants attending the dinner to and from the hotel. Coaches will depart from outside the hotel entrance at 7pm and on the return at 10pm. The conference dinner is not included in the registration fee and must be pre‐booked during registration. Tickets will be included in the conference packs for those that have pre‐booked the dinner. Wednesday October 8, 2014 There is a free afternoon on Wednesday, October 8th. Below are just a few of the local tours popular with tourists. For a full list, visit the website at http://mmm2014berkeley.iop.org/Tours.
Alcatraz and Fisherman’s Wharf Fisherman's Wharf (www.fishermanswharf.org) is the most visited section of San Francisco.
• Alcatraz (http://www.nps.gov/alca/index.htm), the former federal prison, once housed some of the most notorious criminals. Today it's a national park, reachable by a brief boat ride. For more information visitwww.alcatrazcruises.com.
• Visit the sea lion colony on the west side of Pier 39 (www.pier39.com) home of the Blue & Gold Fleet Cruises (www.blueandgoldfleet.com) and Aquarium by the Bay (www.aquariumofthebay.org).
• Enjoy street performers, fresh seafood, unique shops and visit the Boudin Museum & Bakery Tour (www.boudinbakery.com/Museum/Bakery_Tour) to see loaf after loaf of San Francisco's famous sourdough French bread baked.
• Hyde Street Pieris home of the world's largest collection of historic ships by tonnage, where visitors can board several National Landmark vessels, including the schooner Alma and the 1890 ferryboat Eureka. From here you can also visit the San Francisco National Maritime Museum (www.nps.gov/safr/index.htm).
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Golden Gate Bridge Explore on foot or by car, bicycle, tour bus or fire engine tour. Travel under the bridge on a bay cruise or soar over it by helicopter or seaplane. For more information about the bridge, visit www.goldengate.org. Thursday October 9, 2014 A beer reception will be held alongside the poster session on Thursday, October 9th from 8:30pm to 9:30pm. The reception will be held in the tent overlooking the Marina. Coach transfers Coaches will be provided to transfer participants to Downtown Berkeley on set dates and times as follows: Depart from Marina Hotel Depart Berkeley Monday, October 6th 6pm 8:15pm Wednesday, October 8th 1:30pm 8:30pm Thursday, October 9th 6pm 8:15pm The coaches will depart from outside the hotel entrance. Dietary requirements Participants with special dietary requirements are asked to notify the conference office by email prior to their arrival if they have not already done so when registering. Those with special dietary requirements other than vegetarian are asked to make themselves known to the catering team. It will not be possible to provide an alternative menu unless prior notification has been received. Please email [email protected] if you have any queries. Travel The San Francisco Bay Area is easily accessible by Air from around the world. The Berkeley Marina DoubleTree Hotel is conveniently located near a BART (regional rail) station.
There are two airports in San Francisco 'Oakland International Airport (OAK)' and 'San Francisco International Airport (SFO)'. Participants can also travel to San Jose Airport (SJC), located in the heart of Silicon Valley. San Francisco International Airport (SFO) offers nonstop flights to more than 31 international destinations on 30 international carriers. The Bay Area's largest airport connects nonstop with more than 76 cities in the US on 15 domestic airlines. For up‐to‐the‐minute departure and arrival information, airport maps and details on shopping, dining, cultural exhibitions, ground transportation and more, visit flysfo.com. From either SFO or OAK, participants are advised to travel to the hotel using the BART (Bay Area Rapid Transit) as it is the easiest way to get around the Bay. The closest stations are North Berkeley or Downtown Berkeley (Richmond line). For further information, go to www.bart.gov. For those travelling through Oakland International Airport, use the Fremont‐Richmond trains. From San Francisco International Airport, use the Milbrae train and change at MacArthur station. The hotel offers a complimentary shuttle service running throughout the day from North Berkeley BART station. To pre‐book this shuttle, contact the hotel directly on Tel: 1‐510‐548‐7920. A taxi from either Berkeley station will cost approx. $15.
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Parking Complimentary parking is available at the hotel. Instructions for presenters Instructions for oral presenters The conference plenary sessions will be held first in the mornings in the large Islands Ballroom on the first floor near the hotel reception. Immediately after each plenary session the Ballroom will be divided into four separate sections referred to by an island name – Yerba Buena, Treasure, Belvedere and Angel or Ballroom 1, Ballroom 2, Ballroom 3 and Ballroom 4 in the program. The parallel symposia will be held in the four “islands” as well as in the California Suite and the Mariposa Suite. Please see the floor plan on page 3 to locate the conference rooms. Each meeting room will include an LCD projector, screen and windows lap top. There will also be a PA system as appropriate depending on the size of the space and need for amplification. Presenters are asked to prepare their presentations to match the time allocated in the program as these will be strictly enforced by the conference chairs. Allotted times are as follows:
• Plenary – 45 minutes • Invited – 30 minutes • Oral – 15 minutes
Presentation, where possible, should be sent in advance of the conference as a PDF or PowerPoint file by e‐mail to [email protected]; please include your symposium and the date and time of your presentation. Only send presentations which are complete and do not require further amendments. An email confirming receipt of your presentation will be sent to you. If you do not receive an email, it may be that your presentation hasn’t been received. If you are unable to send your presentation prior to the conference, please bring it with you on a USB memory stick and load it onto the laptop located in the lecture theatre no later than the start of the session in which you are speaking. Files should be saved with the Last name of the presenter and abstract ID, for example Barton‐13779.
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Direct connection of personal laptops (with set‐up during the break immediately before the corresponding session) is an acceptable alternative. If presenting from a Mac please bring a VGA adaptor with you. For PC users, please make sure your laptop has a VGA output.
The conference laptops are Windows PCs. Some font incompatibility issues may occur if they are used to present PowerPoint files prepared on a Mac. Authors concerned about PC compatibility issues are advised to bring their own Macbook. While the systems at the hotel are robust, you are reminded to bring a back‐up copy of your presentation on a USB memory stick. The electrical current in the US is 120v and 2 pin plug sockets. If you need an adaptor, please bring one with you. Adaptors can be purchased from the airport.
Poster instruction Posters have been assigned to one of two poster sessions:
• Session 1 will be held on Monday, October 6th at 8:30pm‐9:30pm and will include abstracts accepted as posters in Symposium B, C, D, G and H.
• Session 2 will be held on Thursday, October 9th at 8:30pm‐9:30pm and will include abstracts accepted as posters in Symposium A, E, F, J and K.
During the poster session, authors are asked to remain next to their posters to answer questions.
Dimensions Poster boards are 4' x 8' (122 x 244 cm2) and orientated horizontally (see the picture below). Please prepare your poster to fit within these dimensions. Posters must be prepared in advance of the conference as it will not be possible to print them on‐site. Fixing material will be supplied to mount your poster.
Content Posters are a visual presentation of your research and as such we recommend that you use schematic diagrams, graphs and tables, where possible, rather than just text. Please use an appropriate sized font so the information is legible at a distance of about 3' or 1 meter. Your poster should include the title, author's name, and affiliations with the presenting author underlined. We recommend that this information is placed top center of the page. For the poster, we recommend that you include an abstract, method section, results section and a conclusion or summary. You might also want
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to list key references or acknowledgements. If you decide to structure your paper differently, please ensure you format the poster with clear headings and keep text to a minimum. Important: 2 minutes poster summaries At 5pm on Monday and Thursday the MMM symposia reserved conference rooms for their poster authors to give short, no longer than two minutes, informal oral summaries of their posters (the posters themselves will be presented on the same evening at 8:30pm). It will be acceptable to use 1‐2 slides to advertise your poster in which case we recommend you create the slides in PowerPoint and email them to [email protected] in advance. Please check the MMM 2014 program to make sure on which day ‐ Monday or Thursday ‐ your poster is scheduled to be presented and to find out which room to come to present or to listen to the poster summaries. General information
• Money ‐ The currency in the US is the dollar ($). The dollar is one of the world’s most common currencies and is convertible to most other currencies.
• Electricity ‐ Electric power is standardized in all states across the USA. It is set at 110 Volts and 60 cycles. Standard electric plugs have two flat blades. If you bring any electrical appliance to the USA, you may need an adaptor to fit the US electrical receptacles. You may also need a converter to change the voltage from 110 volts to 220 volts. Adaptors and converters can usually be purchased at the airport.
• Emergency services – As in all major cities, visitors should be aware of their personal safety. In an emergency, the police, fire or ambulance service can be reached from any phone by dialing 911.
Exhibition An exhibition will be held alongside the conference on Monday, October 6th and Tuesday, October 7th in the tent. Confirmed exhibitors
The LAMMPS Instrument uses CreativeC’s Stelletto Scaling Platform to produce a Material Science turnkey appliance for Computational Chemistry. Our scaling platform is an office based reconfigurable hybrid high performance computer (HPC) system useful for supercomputer cluster codesign. We enable optimization of simulation run time using specialized HPC architectures.
http://www.simpleware.com/ Simpleware provides and develops world‐leading mesh generation software which converts 3D scan data (e.g. CT, MicroCT, XMT, etc.) into high‐quality computational models.
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Our Software is being used by researchers across the Material Engineering sectors. The ease and unprecedented accuracy with which models can be generated have opened up FEA and CFD analysis to a variety of applications in Material Research. We are confident you will be inspired by our technology.
Health and Safety Personal property and safety We cannot accept any responsibility for the loss or damage to personal property. Visitors are advised to keep personal possessions with them and lock doors and windows when leaving the bedrooms. Evacuation procedure In the event of a fire alarm sounding, please make your way to the nearest exit and assemble at the relevant assembly point. Fire evacuation notices can be found in all meeting rooms and bedrooms. Please familiarize yourself with these notices on arrival. Note there are no planned test alarms during the conference. First aid A first aid trained member of staff is available 24 hours per day. If you require assistance, please contact the hotel reception or the registration desk. Smoking Smoking is not permitted in the hotel; however, there are designated smoking areas around the hotel. The rest of the handbook is the most current program. Please visit http://mmm2014berkeley.iop.org/Program for any last minute program updates.
Sunday, October 5th
07:00
07:30
08:00
08:30
09:00
09:30
10:00
10:30
11:00
11:30
12:00
12:30
13:00
13:30
14:00
14:30
15:00
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16:00
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21:00
Registration
Conference reception
Monday, October 6th
07:00
07:15
07:30
08:00
08:15
08:30
08:45
09:00
09:15
09:30
09:45
Ballroom 1 Ballroom 2 Ballroom 3 Ballroom 4 California Mariposa
J: Ab initio calculations and
microscopic modeling
E: Three dimensional materials
science
D: Modeling of ferritic systems
and steels for nuclear
applications
C: Electro-chemomechanics in
catalsysis
Chair: Yang XiangChairs: Javier Segurado and
Guillaume Puel
Chairs: Anna Serra and Pareige
Philippe
Chairs: Dane Morgan and Bilge
Yildiz
10:00
10:15
10:30 Two-scale analysis of composite
plates with in-plane periodic
microstructures
Kenjiro Terada, Tohoku University
Simulating the brittle-ductile
transition using discrete
dislocation plasticity
Edmund Tarleton, Oxford
University
Self-interstitial clusters with C15
Laves phase structure in bcc
iron
Francois Willaime, CEA, DEN,
Service de Recherches de
Metallurgie Physique
Low cycle fatigue modeling of dislocation patterning in FCC metals
in single and multiple slip by crystal plasticity finite element
method
Nicolò Grilli, Paul Scherrer Institut
(I) Strain Effects on Defects and
Diffusion in Perovskites
Dane Morgan, University of
Wisconsin
Breakfast
Location: Tent
Plenary 1: Dislocation patterns
Dr Ladislas Kubin (ONERA, France)
Location: Ballroom
Plenary 2: Rethinking the Meaning of Defect Structure
Professor David Srolovitz (University of Pennsylvania)
Location: Ballroom
Refreshment break
Location: Tent
(I) Getting Real!
Thermodynamics and Statistical
Mechanics from First Principles
for Materials Science and
Engineering
Matthias Scheffler, Fritz-Haber-
Institut der Max-Planck-
Gesellschaft
(I) Modeling of a Ni-based
superalloy: from micro-pillar
compression tests to
polycrystalline models
Javier Segurado, Polytechnic
University of Madrid
(I) Materials Aging at Mesoscale: Activated kinetics and Self-
Organized Criticality
Sidney Yip, MIT
(I) Long term solute evolution in
RPV steels: experimental and
modeling convergence?
Pareige Philippe, Normandie
Université
(I) Mechanics Controls Catalysis
(Sometimes)
William A Curtin, École
Polytechnique Fédérale de
Lausanne
Joint G/H: Thermally and mechanically activated processes
Chairs: Sidney Yip and Javier Llorca
Monday, October 6th
10:45 SIESTA-PEXSI: Massively parallel
method for efficient and
accurate ab initio materials
simulation
Lin Lin, Lawrence Berkeley
National Laboratory
Mesoscale modeling of
dislocation mechanisms and the
effect of nano-sized carbide
morphology on the
strengthening of advanced
lightweight high-Mn steels
Seyed Masood Hafez Haghighat,
Max-Planck Institute for Iron
Research
The thermal stability and
structure of neutron irradiation
induced vacancy-solute clusters
in iron alloys
Monica Chiapetta, SCK-CEN
11:00 A coarse grained Gaussian
electronic structure model for
molecular dynamics studies of
materials
Glenn Martyna, IBM TJ Watson
Research Center
A massively parallel level-set
approach for the modelling of
3D anisotropic grain growth in
polycrystalline materials
Christian Mießen, Institute of
Physical Metallurgy and Metal
Physics, RWTH Aachen University
Flux coupling between vacancies
and interstitial solutes (C, N and
O) in α-Fe solid solution
Thomas Schuler, CEA
An ab initio investigation of the
stability of ZnO in an
electrochemical environment
Mira Todorova, Max-Planck-
Institut fuer Eisenforschung
11:15 A Bayesian Framework for
Calibration and Validation of
Coarse-Grained Atomistic
Models
Eric Wright, University of Texas at
Austin
Investigations of the effect of
grain boundaries shape
modeling in three-dimensional
actual polycrystalline
aggregates
Félix Latourte, EDF R&D
Atomic Scale Strengthening
Mechanisms due to Hard
Obstacles in Fe
Yury Osetskiy, Oak Ridge National
Laboratory
A Multi-Scale Study of the
Chemo-Mechanical Behavior of
Battery Materials
Feifei Fan, Georgia Institute of
Technology
11:30 Assessment of Phase Field
Crystal Concepts using Long-
Time Molecular Dynamics
Kristopher Baker, École
Polytechnique Fédérale de
Lausanne (EPFL)
Microstructure-sensitive
modeling of void nucleation in
single-phase polycrystalline
materials
Evan Lieberman, Carnegie Mellon
University
Effect of impurities on the
mobility of self-interstitial
clusters in α-Fe
Anna Serra, Universitat
Politecnica de Catalunya
Effect of Dislocations on the
oxygen ion conductivity in
reduced and doped Ceria
Lixin Sun, Massachusetts Institute
of Technology
(I) Strain Effects on Defects and
Diffusion in Perovskites
Dane Morgan, University of
Wisconsin
Modeling dislocation climb at the atomic scale in MgSiO3
perovskite in the conditions of Earth's lower mantle
Pierre Hirel, UMET
Phase-field model for dislocation climb
Alphonse Finel, LEM, Onera/CNRS
Free energy of dislocations: Collective equilibrium behavior and
driving forces for dynamics
Marleen Kooiman, Eindhoven University of Technology
Thermally-activated dislocation glide from the atomic scale
Laurent Proville, CEA
Monday, October 6th
11:45 Modeling the pressure vessel
steel microstructure evolution
under neutron irradiation using
AKMC in Fe multi component
alloys - optimization towards
long irradi
Christophe Domain, EDF, R&D
Combined Molecular Dynamics
and Object Kinetic Monte Carlo
simulations of ion implantation
in Fe thin films
María José Aliaga Gosálvez,
Universidad de Alicante
First-Principles Study of Oxygen
Reduction Reaction on Bulk
Metallic Glasses
Zhengzheng Chen, California
State University, Northridge
12:00 Kinetics and micromechanics
associated with crack growth in
brittle materials
Mohamed Chabaat, Civil Engg.
Faculty, U.S.T.H.B.
Development of object kinetic
Monte Carlo models for
nanostructural evolution under
irradiation in iron alloys
Monica Chiapetta, SCK: CEN
Role of solvation dynamics in
influencing nanoscale corrosion
and passive oxide breakdown
Subramanian Sankaranarayanan,
Argonne National Lab
12:15 Quantum-Atomic-Continuum-
Coupled Model for the Thermo-
mechanical Behavior in Micro-
nano Simulation
Tiansi Han, LSEC, ICMSEC,
Academy of Mathematics and
Systems Science, Chinese
Academy of Sciences
Prediction of the Effects of
Radiation For Reactor pressure
vessel and in-vessel Materials
using multi-scale modelling – 60
years foreseen plant lifetime
Abderrahim Al Mazouzi, EDF R&D
Diagnosis of the Mechanism of
Anodic Oxide Film Growth on
Platinum in H2SO4
Feixiong Mao, Northeastern
University Shenyang
12:30
13:00
13:30
Ballroom 1 Ballroom 2 Ballroom 3 Ballroom 4 California Mariposa
J: Rare events and multiscale
modelling
B: Multiscale mechanics of
polymers, soft and biological
materials (microscale;
molecular)
G: Atomic scale and defect
processe
H: Hydrogen embrittlement and
fatigue
D: Modeling of mechanical
properties and plasticity in
nuclear and functional materials
C: Electrochemomechanics in
corrosion processes
Chair: Yang XiangChairs: Markus Hütter and
Lambért C A van Breemen
Chairs: Peter Gumbsch and M.
Carmen MiguelChair: Anthony Rollett
Chairs: Jaime Marian and Pritam
Chakraborty
Chairs: Gary Was and Rouzbeh
Shahsevari
14:00 Atomistically informed discrete
dislocation dynamics
simulations and the origin of
anomalous slip in tungsten
Peter Gumbsch - Fraunhofer IWM
(I) Synergies between
experiments and simulations:
mapping and modelling of
LiFePO4 electrodes
Katsuyo Thornton, University of
Michigan
Atomistic study of dislocation mobility and obstacle hardening in
bcc-Fe: versatility of embedded atom method potentials
Seyed Masood Hafez Haghighat, Max-Planck Institute for Iron
Research
Lunch
Location: Tent
(I) Stress and irradiation effects
on solute diffusion to
dislocations
Dallas Trinkle, Univ. Illinois,
Urbana-Champaign
A 3D dislocation dynamics analysis of the development of size
effects at high temperature during micropillar compression ol LiF
[111] single crystals
Javier Llorca, Polytechnic University of Madrid & IMDEA Materials
Institute
Dislocation Interactions in a Continuum Dislocation Dynamics
Formulation
Katrin Schulz, Karlsruhe Institute of Technology
(I) Extending accelerated
molecular dynamics methods to
larger and more complex
systems
Arthur Voter, Los Alamos National
Laboratory
(I) Molecular Description of
Mechanical Behavior for a
Semicrystalline Polymer
Gregory Rutledge, MIT
(I) Protocols for designing H
resistant alloys through
multiscale modelling: The HeMS
Project
Pedro E J Rivera, University of
Cambridge
(I) Nano-Mechanics of Pit
Initiation on Metals and Alloys
Digby Macdonald, University of
California at Berkeley
Monday, October 6th
14:15 Screw Dislocation Cross-Slip at
Cross-Slip Plane Jogs and Screw
Dipole Annhilation in FCC Cu,Ni
Investigated via Atomistic
Simulations
Satish Rao, UES Inc.
14:30 Tracking a glassy polymer on its
energy landscape in the course
of small time-dependent
deformations.
Maxime Delhorme, Eindhoven
University of Technology
From atomic to mesoscale
diffusion equations for alloys
Maylise Nastar, CEA
Hydrogen Effects on Dislocation
Dynamics and Metal Plasticity
Ryan Sills, Stanford University
Inverse Relation between Strain
Rate and Yield Strength of
Dislocation-Obstacle Interaction
in bcc Fe
Yue Fan, MIT
Emergent Piezoelectricity in
Mono- and Bilayers of Inorganic
Two-Dimensional Crystals
Karel-Alexander Duerloo,
Stanford University
14:45 Multiscale modelling of unfolded
proteins
Patrick Onck, University of
Groningen
Thermal properties of point
defects and their clusters in bcc
Fe
Matthias Posselt, 1Helmholtz-
Zentrum Dresden-Rossendorf
Effect of microstructure on
hydrogen trapping in bcc Fe-Ti-C
steel ˗ A quantitative parameter
study
Peter Lang, University of
Cambridge
Interactions between mobile
dislocations and radiation
induced loops: a multiscale
approach
Laurent Dupuy, CEA Saclay
15:00 Sampling saddle points on the
free energy surface
Amit Samanta, Lawrence
Livermore National Lab
Prediction and Validation of
Viscoelastic Properties of
Polyurea with Systematically
Coarse-Grained Molecular
Dynamics
Jay Oswald, Arizona State
University
Theory of solid solution
strengthening in High Entropy
Alloys
Celine Varvenne, LAMMM, Swiss
Institute of Technology Lausanne
(EPFL)
Cyclic and High-Strain Rate
Plasticity in Penta-Twinned
Silver Nanowires – Atomistic
Experiments and Modeling
Horacio Espinosa, Northwestern
University
Modeling of Tensile Deformation
in Irradiated RPV steel
Pritam Chakraborty, Idaho
National Laboratory
(I) Stress and irradiation effects
on solute diffusion to
dislocations
Dallas Trinkle, Univ. Illinois,
Urbana-Champaign
(I) Extending accelerated
molecular dynamics methods to
larger and more complex
systems
Arthur Voter, Los Alamos National
Laboratory
(I) Molecular Description of
Mechanical Behavior for a
Semicrystalline Polymer
Gregory Rutledge, MIT
(I) Protocols for designing H
resistant alloys through
multiscale modelling: The HeMS
Project
Pedro E J Rivera, University of
Cambridge
(I) Nano-Mechanics of Pit
Initiation on Metals and Alloys
Digby Macdonald, University of
California at Berkeley
(I) Chemistry in the double
layer: Implications for
developing better microkinetic
models in electrochemistry,
corrosion research and alloy
design
Santanu Chaudhuri, University of
Illinois at Urbana-Champaign
(I) Bifurcation diagram and
thermally assisted
magnetization reversals in spin-
torque driven nanomagnets
Eric vanden-eijnden, Courant
Institute, NYU
Monday, October 6th
15:15 Enhanced sampling of rare
events in molecular dynamics
simulations by nonlinear
manifold learning
Behrooz Hashemian, UPC-
BarcelonaTech
Mechanical Properties of
Biological Nanotubes with
Multiscale Coarse-grained
Models
Roderick Melnik, M2NeT Lab,
Wilfrid Laurier University,
Waterloo
The Evolution Process of
Transformation Crystallography
in Cu-Cr System ------A Hybrid
Monte Carlo and Molecular
Statics Method Simulation
Wenzheng Zhang, Tsinghua
University
3D mesoscopic simulation of
fatigue-crack shielding and
blunting in FCC metals
Laurent Korzeczek, Onera
Multiscale simulations of
strengthening induced by small
dislocation loops
Ghiath Monnet, EDF-R&D
Ionic motion during field-
assisted oxidation of aluminium
studied by molecular dynamics
simulations
Barend Thijsse - Delft University
of Technology
15:30
15:45
16:00 Numerical methods for high-
dimensional problems in
computational materials science
Johannes Bulin, Fraunhofer
Institute for Algorithms and
Scientific Computing SCAI
Molecular Dynamics study on
moisture-dependent properties
of amorphous cellulose
extended to poromechanical
model
Karol Kulasinski, ETH Zurich
Creep modeling in Olivine by
2.5D dislocation dynamics
simulations
Francesca Boioli, UMET,
University of Lille1
Role of plasticity-induced crack
closure in fatigue crack growth
in metals
Jesus Toribio, University of
Salamanca
Simulation for dislocation core
structure of solute atom clusters
using generalized stacking fault
energy
Toshiharu Ohnuma, Central
Research Instituter of Electric
Power Industry
The Volcano of Hydrogen Pickup
in Zirconium Alloys Explained by
p-type Doping of the Passive
Oxide Layer
Mostafa Youssef, MIT
16:15 A Path Factorization Approach to
Multiscale Stochastic
Simulations
Manuel Athènes, CEA
Synchronized molecular
dynamics via macroscopic heat
and momenutm transfer for non-
isothermal polymeric flows
Shugo Yasuda, University of
Hyogo
Deformation and failure of
curved nanocrystalline shells
M. Carmen Miguel, University of
Barcelona
Theoretical study of hydrogen
interacting with TiC
nanoparticles in iron.
Christian Elsässer, Fraunhofer
IWM
Defect-induced plasticity in
CuNb nanocomposites
Enrique Martinez Saez, LANL
Multiscale Corrosion Modeling
and Computational Design of
Aerospace Coatings Systems
Erik Sapper, The Boeing
Company
16:30 Mechanical and Thermal
Properties of Cross-Linked
Phenolic Resins: Towards a
Multiscale Approach for Thermal
Protection Materials for Space
Vehicles
Joshua Monk, NASA Ames
Ab initio modeling of secondary
slip in zirconium
Nermine Chaari, SRMP, CEA
Saclay
Multiscale cleavage fracture
initiation model accounting for
material microstructure and
effects of irradiation
Anssi Laukkanen, VTT
Prediction of Crack Growth Rate
in Type 304 Stainless Steel
Using Artificial Neural Networks
and the Coupled Environment
Fracture Model
Jiangbo Shi, Tianjin University
Refreshment break
Location: Tent
(I) Overcoming Temporal and
Spatial Multiscale Challenges in
Materials Modeling and
Computing
Mitchell Luskin, University of
Minnesota
(I) The many contributions of
Ladislas Kubin to dislocation
theory and plasticity
B. Devincre, A. El Azab and
friends.
Monday, October 6th
16:45 Linking Composition and
Topology to Mechanical
Properties of Biopolymer
Networks
Erik Van der Giessen, Zernike
Institute for Advanced Materials
MD simulations of defect
accumulation and the early
stage of crack nucleation in
titanium alloys during fatigue
Dongsheng Xu, Institute of Metal
Research, Chinese Academy of
Sciences
Growth and breakdown of iron
sulfide passivating corrosion
films: Towards a mechanistic,
multiscale model
Aravind Krishnamoorthy,
Massachusetts Institute of
Technology
17:00
17:15
17:30
18:00
18:30
19:00
19:30
20:00
20:30
21:00
21:30
Poster Intro: Symp G Poster Intro: Symp H Poster Intro: Symp D
Poster session 1 and beer reception
Location: Tent
(I) Overcoming Temporal and
Spatial Multiscale Challenges in
Materials Modeling and
Computing
Mitchell Luskin, University of
Minnesota
Poster Intro: Symp C
(I) The many contributions of
Ladislas Kubin to dislocation
theory and plasticity
B. Devincre, A. El Azab and
friends.
Poster Intro: Symp B
October, Tuesday 7th
07:00
07:15
07:30
08:00
08:15
08:30
08:45
09:00
09:15
09:30
09:45
Ballroom 1 Ballroom 2 Ballroom 3 Ballroom 4 California Mariposa
J: Mechanics of materials II
B: Multiscale mechanics of
polymers, soft and biological
matter (mesoscale; soft
matter/polymer physics)
H: Dislocation energetics: glide
and interactions
F: Friction, Lubrication and Wear
across the Scales I
C: Electro-chemomechanics in
cracking
Chair: Christian LinderChairs: Gregory C Rutledge and
Patrick R OnckChair: Chris Weinberger Chair: Lars Pastweka
Chairs: Erik Sapper and Mostafa
Youssef
10:00
10:15
10:30 Modeling thermal activation of
dislocation glide in cementite at
low temperature
Nils Garvik, UMET
Atomistic modeling friction on
graphene: effects of
hydrogenation, substrate
roughness and electron-phonon
coupling
Yalin Dong, University of Akron
(I) Large scale Brownian
dynamics simulations of
complex viscoelastic Soft Matter
Wim Briels, Twente University
(I) Multiscale simulation of
stress corrosion effects and
surface response to charging
Peter Gumbsch, Karlsruhe
Institute of Technology KIT
(I) Combined
Atomistic/Continuum Modeling
of Strain Localization in Metallic
Glass
Michael Falk, Johns Hopkins
University
Breakfast
Location: Tent
(I) Phase transformations in
solids driven by mechano-
chemically non-convex free
energies
Krishna Garikipati, University of
Michigan
(I) Almost Ab Initio Nonlinear
Rheology of Entangled Polymers
Jay Schieber, IIT
(I) Nanoscale superlubricity,
peeling and fracture at carbon
and silicon interfaces
Naruo Sasaki, Department of
Engineering Science, University of
Electro-Communications
(I) Multiscale Nature of Stress
Corrosion Cracking
Gary Was, University of Michigan
(I) Physical modeling on size-
dependent yield strength with
dislocation pile-up and surface
effects in finite single-crystal
samples
Bo Pan, Osaka University
Plenary 3: Modeling of neutron irradiation embrittlement of reactor pressure vessel steels
Dr Naoki Soneda (Central Research Institute of Electric Power Industry, Japan)
Location: Ballroom
Plenary 4: Over a Decade of Folding@home: how citizen science has lead to key new advances in biophysics and fighting disease
Professor Vijay Pande (Stanford University)
Location: Ballroom
Refreshment break
Location: Tent
October, Tuesday 7th
10:45 M111 dislocation of high Peierls
stress in BCC Ta
Keonwook Kang, Yonsei
University
Kinetic nanofriction: effect of
temperature on the frictional
mechanism of mobile molecules
on a surface
Mehdi Jafary Zadeh, Institute of
High Performance Computing
(IHPC)
11:00 Strain Functionals for
Characterizing Atomistic and
Other Geometries
Edward Kober, Los Alamos
National Laboratory
Dynamic Phase diagram of soft
colloids
Sudipta Gupta, JCNS-SNS-Oak
Ridge National Laboratory
Studying the Effect of Stress
Relaxation and Creep on Lattice
Strain Evolution of Magnesium
Alloy AZ31 under Tension and
Compression
Huamiao Wang, LANL
Simulation of a Dental
Tribological System at a
Microscopic Scale
Christian Nutto, Fraunhofer IWM
Multiscale modelling of
materials chemomechanics:
from catastrophic brittle fracture
to stress corrosion cracking
James Kermode, King's College
London
11:15 In-situ Neutron Measurement
and Modeling of Martensitic
Phase Transformation
Carlos Tome, LANL
Thermodynamics of reductions
in multiscale modeling
Miroslav Grmela, Ecole
Polytechnique de Montreal
Ab initio investigation of the
Peierls potential of screw
dislocations in bcc iron and its
consequences on the
dislocation-carbon interaction
David Rodney, University of Lyon
Nano scale contribution to
features occurring at the macro
scale in lubricated contacts
Philippe Vergne, LaMCoS CNRS
INSA Lyon
11:30 Smart use of Density Functional
Theory calculations to drive
Newtonian dynamics
Reese Jones, Sandia National
Laboratory
A materials genome approach to
engineering functional
suprabiomolecular nanotubes
Luis Ruiz, Northwestern University
Predicting the Rate of
Dislocation Cross Slip in FCC
Metals
William Kuykendall, Stanford
University
Molecular dynamics study of
automotive lubricants: linking
molecular structure and friction
Michael Doig, University of
Edinburgh
11:45 Structural phase
transformations in solids -
Atomistic insight on
mechanisms and interface
properties
Jutta Rogal, ICAMS, Ruhr-
Universität Bochum
Self-regulation in structure
formation
Peter Roozemond, Eindhoven
University of Technology
Molecular dynamics simulation
of dislocation motion in high-
entropy alloys
Shaoqing Wang, Institute of Metal
Research, CAS
Shear-induced amorphization of
silicon crystals
Gianpietro Moras, Fraunhofer
Institute for Mechanics of
Materials IWM
Mapping Strain Rate
Dependence of Dislocation-
Defect Interactions in Zirconium
Bilge Yildiz, MIT
(I) Large scale Brownian
dynamics simulations of
complex viscoelastic Soft Matter
Wim Briels, Twente University
(I) Multiscale simulation of
stress corrosion effects and
surface response to charging
Peter Gumbsch, Karlsruhe
Institute of Technology KIT
(I) Self-healing materials and
damage from shock induced
nanobubble collapse: reactive
molecular dynamics simulations
Priya Vashishta, University of
Southern California
(I) Combined
Atomistic/Continuum Modeling
of Strain Localization in Metallic
Glass
Michael Falk, Johns Hopkins
University
October, Tuesday 7th
12:00 Three-dimensional iso-
geometric solutions to Toupin‘s
gradient elasticity theory at
finite strains and its application
to study of dislocation cores and
defects
Shiva Rudraraju, University of
Michigan
Local stress calculations in
biomembranes: importance of
force decomposition
Alejandro Torres-Sánchez, LaCàN,
UPC-BarcelonaTech
Grain Scale Models of Plasticity
in BCC iron: Describing the Role
of Temperature, Strain Rate and
States of Stress on Yield
Christopher Weinberger, Drexel
University
Friction Process of Silicon
Carbide under Water
Lubrication: Quantum Chemical
Molecular Dynamics Approach
Yoshihiko Kobayashi, Tohoku
University
Measurements and
Observations on Adhesion to
Brittle Materials
Rajan Tandon, Sandia National
Lab
12:15 A concurrent atomistic-
continuum study of sequential
slip-transfer reactions for
dislocation pile-ups at grain
boundaries
David McDowell, Georgia Tech
Rheology and shear-induced
diffusion in dense suspensions
of red blood cells
Fathollah Varnik, Ruhr-University
Bochum
Probing Micro-Mechanics of
Flow in Metals through Crackling
Noise and Mean Field Theory
Xiaoyue Ni, California Institute of
Technology
Atomistic Control of Chemical
Reaction Dynamics during
Chemical Mechanical Polishing
of Gallium Nitride: Quantum
Chemical Molecular Dynamics
Simulations
Kentaro Kawaguchi, Fracture and
Reliability Research Institute,
Tohoku University
Decoding the chemomechanics
of friction and scratch in
complex granular hydrated
oxides
Rouzbeh Shahsavari, Rice
University
12:30
13:00
13:30
Ballroom 1 Ballroom 2 Ballroom 3 Ballroom 4 California Mariposa
B: Multiscale mechanics of
polymers, soft and biological
materials (macroscale; solids
composites)
E: Synergies at the atomistic
scale
G: Surface and interficial
phenomena
D. Simulations of
microstructural evolution and
texture under irradiation (in
honor of Prof CH Woo)
A: Multiscale modeling of
material microstructure
Chairs: Jay D Schieber and Erik
van der Giessen
Chairs: Katsuyo Thornton and
Guillaume Puel
Chairs: Nasr M Ghoniem and
Scott Norris
Chairs: Sergei Dudarev and Yuri
OsetskyChair: R Krishna
14:00 Defect Character at Grain
Boundary Facet Junctions: A
Combined HRSTEM and
Atomistic Modeling Study of a
Σ=5 Grain Boundary in Fe
Douglas Medlin, Sandia National
Laboratories
Lunch
Location: Tent
(I) Meso-scale Dynamic of
Polymeric Glasses: Constitutive
Models that Acknowledge
Dynamic Heterogeneity
J M Caruthers, Purdue University
(I) Theory, Modeling and
Experiments of Nano-structured
Surfaces by Plasma Ions
Nasr M Ghoniem, University of
California
(I) White-noise quantum heat
bath for MD and SLD
simulations in magnetic
materials
Chung H. Woo, City University of
Hong Kong
(I) Toward mastery of
microstructural degrees of
freedom in engineering design
Dennis Dimiduk, Air Force
Research Laboratory
October, Tuesday 7th
14:15 Using Atomistic Reconstructions
of 3D Atom Probe Tomography
Data to Study the Interactions of
Dislocations with γ’-Precipitates
in a Ni-base Superalloy
Erik Bitzek, Friedrich-Alexander-
Universität Erlangen-Nürnberg
(FAU)
14:30 Predicting segmental relaxation
in quiescent and deformed
polymer glasses
Anton Smessaert, University of
British Columbia
Measuring and Modeling Strain
Fields in High Angle Graphene
Grain Boundaries
Colin Ophus, Lawrence Berkeley
National Laboratory
Predicting interface dislocation
structure and energy using
anisotropic elasticity theory
Niaz Abdolrahim, Massachusetts
Institute of Technology
Effects of magnetism and strain
relaxation on the phase stability
of multi-component alloys
Jan Wrobel, CCFE
14:45 Filled polymer glasses; the sum
of its parts?
Sam Krop, Eindhoven University
of Technology
Atomistic Determination of Grain
Boundary Mobility in Fe-He
Alloys
Aulia Tegar Wicaksono, The
University of British Columbia
Thin film buckling on substrate:
effect of pressure and plasticity
Antoine Ruffini, ONERA
Effect of point defect sinks on
irradiation-induced
compositional patterning
Pascal Bellon, University of
Illinois at Urbana-Champaign
15:00 Hierarchical composites
reinforced with microscopic
fibers and nanotubes: the
modelling challenge.
Valentin Romanov, KU Leuven -
Materials Engineering
Ultrafast melting of laser-excited
gold nanofilms: Combining
experiment and atomistic
modelling
Alexander Shluger, University
College London (UCL)
A microstructural phase field
approach to shock-induced
martensitic transitions in iron
Aurélien Vattré, CEA, DAM, DIF
Radiation induced grain
boundary flow – Effects of grain
boundary segregation
Yinon Ashkenazy, Racah Institute
of Physics, The Hebrew University
of Jerusalem
Impact of Spatially Non-Random
Solutes on the Strength of
Aluminum Alloys
Alban de Vaucorbeil, University of
British Columbia
(I) Image Based Crystal
Plasticity FE Models for
Predicting Fatigue in
Polycrystalline Metals and
Alloys: Addressing the ICMSE
Initiative
Somnath Ghosh, Johns Hopkins
University
(I) Meso-scale Dynamic of
Polymeric Glasses: Constitutive
Models that Acknowledge
Dynamic Heterogeneity
J M Caruthers, Purdue University
(I) Theory, Modeling and
Experiments of Nano-structured
Surfaces by Plasma Ions
Nasr M Ghoniem, University of
California
(I) White-noise quantum heat
bath for MD and SLD
simulations in magnetic
materials
Chung H. Woo, City University of
Hong Kong
(I) Toward mastery of
microstructural degrees of
freedom in engineering design
Dennis Dimiduk, Air Force
Research Laboratory
October, Tuesday 7th
15:15 Concurrent two-scale model for
the elasto-viscoplastic behavior
of silica-filled rubber
Markus Hütter, Eindhoven
University of Technology
Modeling of nanocalorimetry
experiments in self-amorphized
ion implanted silicon
Manuel Ruiz, University of
Valladolid
Phase Field Modeling of
Widmanstatten structures
Benoit Appolaire, LEM -
ONERA/CNRS
Ion-Irradiation Induced Vacancy
and Interstitials Clusters in Fe
Investigated by X-Ray Diffuse
Scattering and by Continuum
and Molecular Dynamics
Simulations
Ben Larson, Oak Ridge National
Laboratory
Hierarchical crystal plasticity Fe
model for nickel-based
superalloys: sub-grain
microstructures to
polycrystalline aggregates
Shahriyar Keshavarz, Civil
Department of Johns Hopkins
University
15:30
15:45
16:00 Micromechanics modeling of the
linear viscoelasticity of nano-
reinforced polymers with an
interphase
Julie Diani, CNRS UMR 8006
Molecular-dynamics simulations
and experimental investigation
of the migration of tilt and mixed
grain boundaries in pure
Aluminum
Luis Barrales-Mora, IMM
2D phase field somulation of
grain size distribution in
ceramics
Diego Gomez Garcia, University of
Seville
Modeling of swelling under
electron, ion, and neutron
irradiation
Stanislav Golubov, ORNL
Vi(CA)2T – Virtual Cement &
Concrete Aging Analysis Toolbox
Nhu Cuong Tran, EDF / R&D
(Research and Development)
16:15 Coupled Digital Image
Correlation and Fracture
Mechanics analysis for the
identification of cohesive
models in polymers at the
micron scale
Rafael Estevez, University
Grenoble / SIMAP
Modeling and experimental
characterization of {311}
defects in silicon
Luis Alberto Marqués, University
of Valladolid
A Phase-field model for
Displacive Phase
Transformations in Elastically
Anisotropic and Inhomogeneous
Polycrystals
Tae Wook Heo, Lawrence
Livermore National Laboratory
Ductility and work hardening in
nano-sized and irradiated
metallic glasses
David Chen, California Institute of
Technology
Decoding Cement Hydrate:
Hierarchical Modeling from
Electrons to Microstructures
Rouzbeh Shahsavari, Rice
University
16:30 A Thermodynamically Consistent
Finite Deformation Enhanced
Strain Formulation for the
Coupled Diffusion in Gels
Christian Linder, Stanford
University
Molecular dynamics modelling
of mechanically loaded
interfaces of single-walled
carbon nanotubes and
palladium
Steffen Hartmann, TU Chemnitz
Modelling self trapping and trap
mutation in tungsten using DFT
and Molecular Dynamics with an
empirical potential based on
DFT
Julien Boisse, Université de
Lorraine
FTMP-based Continuum
Description of 4D Discrete
Dislocation Systems
Tadashi Hasebe, Kobe University
Refreshment break
Location: Tent
(I) Multi-scale Modeling of
Irradiation-Induced Morphology
Evolution
Scott Norris, Southern Methodist
University
October, Tuesday 7th
16:45 Micromechanical modeling of
elastoplastic damage behavior
of the human femur under
compression loading
Hakim Naceur, LAMIH, Université
de valenciennes
Investigating the limits of
discrete dislocation descriptions
of inclined twin boundaries in
the presence of hydrogen
Christopher O'Brien, Sandia
National Laboratories
Inert-gas defects and trapping of
helium in bcc transition metals:
Ab initio predictions and
thermal desorption
spectroscopy validation
Duc Nguyen-Manh, Culham
Centre for Fusion Energy
Hot-working Multiscale
Simulations Using Multi-phase-
field Finite Element Dynamic
Recrystallization Model
Tomohiro Takaki, Kyoto Institute
of Technology
17:00
17:30
18:00
18:30
19:00
19:30
20:00
20:30
21:00
21:30
22:00
Conference Banquet at the UC Berkeley Faculty Club. Coaches to depart from outside the hotel at 19:00
(I) Multi-scale Modeling of
Irradiation-Induced Morphology
Evolution
Scott Norris, Southern Methodist
University
Wednesday, October 8th
07:00
07:15
07:30
08:00
08:15
08:30
08:45
09:00
09:15
09:30
09:45
Ballroom 1 Ballroom 2 Ballroom 3 Ballroom 4 California Mariposa
J: Mathematical modeling and
analysisE: Synergies at the grain scale
G: Experiments and models for
mesoscale plasticity
H: High temperature and strain
rate deformation
D: Method development to
bridge the time and space scale
gap in irradiation damage
simulations
A: Integrated methods for
materials design and
optimization
Chair: Jianfeng LuChairs: Franz Roters and Jean-
Hubert Schmitt
Chairs: Richard LeSar and Istvan
GromaChair: Tony Paxton
Chairs: Guido Roma and
Haixuan XuChair: D McDowell
10:00
10:15
10:30 Interfaces in Discrete
Environments
Nung Kwan Yip, Purdue University
Resolving the evolution of pore
structures in 304-L laser welds
James Foulk III, Sandia National
Laboratories
Multiplication mechanisms and
topology changes of interacting
dislocation densities
investigated by Discrete
Dislocation Dynamics
Markus Stricker, KIT-IAM
Karlsruhe Institute of Technology -
Institute for Applied Materials
Grain boundary dynamics from
atomistic simulations
Christian Brandl, Karlsruhe
Institute of Technology
Prediction of material behavior
after irradiation for reactor
pressure vessel steels and
reactor internals : modeling
aspects and implementation in
the PERFORM
Félix Latourte, EDF R&D
Modeling the Behavior of
Cellular Silicone Pads in the
Structure-Continuum Transition
Chris Hammetter, Sandia
National Laboratories
Breakfast
Location: Tent
(I) A theory and challenges for
coarsening in microstructure
David Kinderlehrer, Carnegie
Mellon University
(I) Simulation analysis of stress
and strain partitioning in dual
phase steel based on real
microstructures
Franz Roters, MPI für
Eisenforschung
Probing Deformation on the
Mesoscale Using Submicron-
Resolution 3D X-Ray Microscopy
and Dislocation Dynamics
Simulations
Ben Larson, Oak Ridge National
Laboratory
(I) Lattice dynamics and solid-
state plasticity experiments at
high pressures and strain rates
Bruce Remington, LLNL
(I) Multiscale Modeling of Defect
Cluster Evolution in Irradiated
Structural Materials
Brian Wirth, University of
Tennessee
(I) Search for substitutes of
critical materials with targeted
properties by scale-bridging and
high-throughput modelling and
simulation
Christian Elsaesser, Fraunhofer
IWM
Plenary 5: Comparisons of 3D Experiments and Simulations on Plastic Deformation of Metals
Anthony D Rollett (Carnegie Mellon University)
Location: Ballroom
Plenary 6: Role of Multiscale Materials Modeling in Integrated Computational Materials Engineering
Professor Mark Asta (University of California, Berkeley)
Location: Ballroom
Refreshment break
Location: Tent
Wednesday, October 8th
10:45 A degenerate Ising model for
atomistic simulation of crystal-
melt interfaces
Tim Schulze, University of
Tennessee
Understanding how oxidized
grain boundaries fail: A
combined experimental and
crystal plasticity finite element
approach
Judith Dohr, University of Oxford
The Discrete-Continuum Model:
An important breakthrough to
simulate the mechanical
properties of dislocated crystals
with complex boundary
conditions
Riccardo Gatti, LEM, UMR 104
CNRS-ONERA
Experimental investigation of
metals at high strain rates
Jonathan Crowhurst, Lawrence
Livermore National Laboratory
The necessary initial conditions
for simulation of damage
cascades under neutron
irradiation
Mark Gilbert, CCFE
Analysis of electronic subgap
states in amorphous
semiconductor oxides on the
example of Zn-Sn-O systems
Christian Elsaesser, Fraunhofer
IWM
11:00 Continuum framework for
dislocation structure, energy
and dynamics of dislocation
arrays and low angle grain
boundaries
Yang Xiang, Hong Kong University
of Science and Technology
Cyclic deformation experiments
and plasticity modeling of three
Ti microstructures
Benjamin Smith, Boeing
Numerical Simulation of Glide
Dislocations in Persistent Slip
Band
Miroslav Kolář, FJFI CVUT v Praze
Temperature and high strain rate
dependence of tensile
deformation behavior in single
crystal iron from dislocation
dynamics simulations
Jaime Marian, Lawrence
Livermore National Laboratory
Elastic trapping of dislocation
loops in ion-irradiated tungsten
foils
Daniel Mason, CCFE
Materials Design and Discovery:
Role of Atomic-Scale Modeling
Susan Sinnott, University of
Florida
11:15 Analysis of force-based
multiscale method
Jianfeng Lu, Duke University
The Deformation Induced
Martensitic Transformation of
Metastable Austenite
Chad Sinclair, The University of
British Columbia
Dislocation-Dynamics based
constitutive equations for
crystalline plasticity of BCC
metals at low temperature
Ghiath Monnet, EDF-R&D
Multiscale modeling of high-rate
plastic deformation of
polycrystalline bcc metals
Robert Rudd, Lawrence Livermore
National Lab
Thermodynamics of α-Fe solid
solution: interplay between
vacancies and interstitial solutes
(C, N and O)
Thomas Schuler, CEA
11:30 Multiscale analysis of non-linear
dislocation models
Tom Swinburne, Imperial College
Microstructure based continuum
modeling of highly anisotropic
metals
Rodney McCabe, Los Alamos
National Laboratory
Discrete dislocation analysis of
dislocation interactions with
voids and precipitates
Lynn Munday, Army Research
Lab
High-Temperature Discrete
Dislocation Plasticity
Amine Benzerga, Texas A&M
University
OpenKIM.org: Ensuring
reliability, reproducibility and
transferability in multiscale and
atomistic simulations
Ellad Tadmor, University of
Minnesota
(I) Defect Interaction and
Evolution in Iron and Its-based
Alloys
Haixuan Xu, University of
Tennessee
Wednesday, October 8th
11:45 A parameter identification
problem for random
heterogeneous materials
Frederic Legoll, Ecole des Ponts
Strain Gradient Crystal Plasticity
Modelling – An Efficient
Approach to Capture
Experimental and Discrete
Dislocation Dynamics
Observations?
Eric Bayerschen, Karlsruhe
Institute of Technology
Anisotropic elasticity in
dislocation dynamics
Sylvie Aubry, LLNL
Tuning Ideal Tensile Strengths
and Intrinsic Ductility of BCC
Refractory Alloys
Liang Qi, Department of Materials
Science and Engineering,
University of California, Berkeley
Diffuse interface modeling of
void growth in irradiated
materials. Mathematical,
thermodynamic and atomistic
perspectives
Anter El-Azab, Purdue University
Grain boundary segregation as a
route to stabilize nanocrystalline
alloys: A phase field study
Fadi Abdeljawad, Sandia
National Laboratories
12:00 Homogenization of heat
diffusion in a cracked medium
Peigney Benjamin-Edouard, CEA
Intermittent and heterogeneous
plasticity in hcp alloys:
correlations between
experimental results and
multiscale models
Jean-Loup Strudel, Mines-
ParisTech
Discrete dislocation dynamics
with anisotropic elasticity
Richard LeSar, Iowa State
University
DD Simulations of Temperature
Effects on Tungsten Micro-pillar
Compression with a Semi-
phenomenological Dislocation
Mobility Formulation
David Rivera, UCLA
Constrained ab initio method for
non-collinear magnetic
excitations
Pui Wai Ma, Culham Centre for
Fusion Energy
Scale bridging modelling of
hydride formation
Robert Spatschek, Max-Planck
Institute for Iron Research
12:15 Multiscale modeling of spin
transfer torques in ferromagnetic
multilayers
Jingrun Chen, UCSB
Grain-scale Experimental
Validation of Crystal Plasticity
Finite Element Simulations of
Tantalum Oligocrystals
Hojun Lim, Sandia National
Laboratories
Statistical properties of the
velocity of dislocations
Istvan Groma, Eotvos University
Budapest
The subsonic / transonic
transition of rectilinear edge
dislocations: predictions from a
field-based equation of motion
Yves-Patrick Pellegrini,
Commissariat à l'Énergie
Atomique
Ab initio study of threshold
displacement energies in
tungsten
Pär Olsson, KTH Royal Institute of
Technology
Material and microstructure
based design of anisotropic
linear elastic properties of cubic
crystal aggregates using zeroth-,
first- and second-order bounds
Mauricio Lobos, Karlsruhe
Institute of Technology (KIT)
12:30
13:00
13:30
14:00
14:15
14:30
14:45
15:00
15:15
15:30
15:45
16:00
16:15
16:30
Excursions
Thursday, October 9th
07:00
07:15
07:30
08:00
08:15
08:30
08:45
09:00
09:15
09:30
09:45
Ballroom 1 Ballroom 2 Ballroom 3 Ballroom 4 California Mariposa
H: Microstructure and plasticityD: Modeling oxides, fuels, and
cladding materials
K: Simulation Methodology and
Defect Properties
Chair: Dongsheng XuChairs: Michael Tonks and Blas
UberuagaChair: Ju Li
10:00
10:15
10:30 Quantitative study of the role of
twin-parent and twin-twin
interactions on the mechanical
response of hexagonal materials
Pierre-Alexandre Juan, Georgia
Institute of Technology
Interatomic potentials accuracy:
how do they bridge the scales?
U-Mo fuel case
Vladimir Stegaylov, JIHT RAS
10:45 Direct and phase transformation-
assisted grain reorientation in
HCP titanium and BCC
molybdenum
Hao Wang, Institute of Metal
Research, Chinese Academy of
Sciences
Atomistically-informed cluster
dynamics modeling of void and
loop nucleation in irradiated
UO2
Sarah Khalil, UW-Madison
Breakfast
Location: Tent
A/E: Integration of computations with experiment
(I) Integrated experimental-numerical methodology to map
microstructural strain and stress evolution in bulk nanostructured
alloys
Cem Tasan, Max-Planck Institute for Iron Research
(I) Multiscale Modeling of
Forming and Fracture - Industry
Perspective
Raj Misra, GM RandD Center
(I) Role of Microstructure on Fuel
Performance: Macroscale
Insights from Atomic-resolution
Simon Phillpot, University of
Florida
(I) A Multiscale Atomistic
Method for Defects in Ionic
Materials
Kaushik Dayal, Carnegie Mellon
Plenary 7: Contact and Friction of Rough Adhesive Surfaces
Professor Mark Robbins (Johns Hopkins University)
Location: Ballroom
Plenary 8: Multiscale Modeling in Mesoscale Materials
Dr George W Crabtree (Argonne National Laboratory)
Location: Ballroom
Refreshment break
Location: Tent
Chairs: Chairs: Cem Tasan, Claudio Zambaldi and P Gumbsh
Microstructure-sensitive modeling of the mechanical behavior of
polycrystalline materials with direct input from emerging 3-D
characterization methods
Ricardo Lebensohn, Los Alamos National Laboratory
(I) Defect and surface properties
of of Multinary Alloys for Solar
Energy Absorber
Xingao Gong, Fudan University
Computational Process-Structure-Properties Modeling of Thermal
Sprayed Coatings
Tatu Pinomaa, VTT Technical Research Centre of Finland
Thursday, October 9th
11:00 A multi-scale model for
transformation induced
plasticity and the numerical
calibration of its material
parameters
Thomas Antretter,
Montanuniversitaet Leoben
Radiation growth in Zr under
Frenkel-pair produced
irradiation
Alexander Barashev, UT
First-principles molecular
dynamics transport in Li3InBr6:
Tools for High-Throughput
Screening
Nicole Adelstein, Lawrence
Livermore National Lab
11:15 A Mechanistic Study of
Intergranular Cracking in
Stainless Steels
Esteban Busso, ONERA
Conductivity of doped ceria from
non-equilibrium molecular
dynamics
Johan O Nilsson, Royal Institute
of Technology (KTH)
11:30 Linking Computational Stacking
Fault Energies with Plasticity
Mechanisms in High
Temperature Carbide Ceramics
Gregory Thompson, University of
Alabama
First-principles and molecular
dynamics simulation for
diffusion problem of YSZ and
Ni/YSZ in solid oxide fuel cells
Yoshitaka Umeno, The University
of Tokyo
11:45 A Multi-Scale Framework to
Simulate Dynamic
Recrystallization in Magnesium
Alloys
Kaan Inal, University of Waterloo
First principles study of
anisotropy of point defect
diffusion barriers in HCP Zr
German Samolyuk, Oak Ridge
National Laboratory
Atomistic simulations of thermal
transport in nanostructured
semiconductors
Yuping He, University of
California, Davis
12:00 Hierarchical multi-scale model:
from texture and substructure to
evolution of plastic anisotropy
and complex hardening
Jerzy Gawad, KU Leuven - Dept.
Computer Science
Radiation damage evolution in
nanostructure materials
Blas Uberuaga, Los Alamos
National Laboratory
Stability and kinetics of Se
overlayers on Mo(110) and the
role of Na impurities: from ab
initio data to thermodynamics
and kinetics
Guido Roma, CEA-Saclay and Uni-
Mainz
An inverse optimization strategy to determine single crystal
mechanical behavior from polycrystal tests: application to Mg
alloys
Javier Llorca, Polytechnic University of Madrid & IMDEA Materials
Institute
Identification of constitutive parameters by inverse simulation of
indentation in single crystals and close to grain boundaries
Franz Roters, MPI für Eisenforschung
(I) Challenges in energy
applications of non-
stoichiometric complex
perovskites
Eugene Kotomin, Max Planck
Institute FKF
Building realistic atomic models of kerogen using Hybrid Reverse
Monte Carlo simulations
Colin Bousige, Massachusetts Institute of Technology
Integrated Computational and Experimental Structure
Determination for Nanoparticles
Min Yu, University of Wisconsin-Madison
Towards efficient fatigue simulation and parameter identification
using models with multiple time scales
Guillaume Puel, Ecole Centrale Paris / CNRS UMR8579
Thursday, October 9th
12:15 Molecular Statics and Molecular
Dynamics Simulations of
Dislocation Behavior in a Model
FCC Multicomponent
Concentrated Solid Solution
Alloy
Satish Rao, UES Inc.
Ab initio prediction of point
defect properties in materials for
energy production
Fabien Bruneval, CEA
A self-consistent first-principles
approach model carrier mobility
in organic materials
Wolfgang Wenzel, Karlsruhe
Institute of Technology
12:30
13:00
13:30
Ballroom 1 Ballroom 2 Ballroom 3 Ballroom 4 California Mariposa
J: Mechanics of materials I E: Microstructure evolution and
phase transformation
G: Continuum theory of defects
in deformation
A: Components and tools for
integrated computational
materials
F: Friction, Lubrication and Wear
across the Scales IIK: Energy harvesting
Chair: Christian LinderChairs: Vesselin Yamakov and
Remi Dingreville
Chairs: Laurent Capolungo and
Stefan SandfeldChair: J Neugebauer
Chairs: Ashlie Martini and
Momoji KuboChair: Ju Li
14:00 Dislocation-induced elastic
distortion fields in deformed
FCC crystals: Discrete
dislocation dynamics
simulations and experimental
measurements
Anter El-Azab, Purdue University
Banding, grain fragmentation
and texture formation in f.c.c.
polycrystals: ‘stack of domains’
model
Arul Kumar Mariyappan, Los
Alamos National Laboratory
14:15 Metal-rich Ceramic Phase
Stability and Microstructures in
Group IV and V Carbides and
Nitrides
Xiaoxiang Yu, The University of
Alabama
Multiscale simulations and
modeling for integrated
materials engineering
Gerard Paul Leyson, Max-Planck-
Institut fur Eisenforschung
14:30 Defect Nucleation in Crystals
Terry Delph, Lehigh University
Numerical Method and
Applications for Generalized
Disclination Theory
Chiqun Zhang, Carnegie Mellon
University
Multiscale modeling of a multi-
component system: towards the
understanding of Oxide
Dispersion Strengthened steels
Caroline Barouh,
DEN/DMN/SRMP, CEA Saclay
Atomic scale modelling of third
body formation and wear in
hard carbon materials
Michael Moseler, Fraunhofer
Institute for Mechanics of
Materials IWM
Understanding fracture in Si
anodes: Experiments and
Simulations
Katerina Aifantis, University of
Arizona
(I) On the importance of
timescales in the atomistic
modelling of friction
Danny Perez, Los Alamos
National Laboratory
(I) Thermal Transport Modeling
on Low-Dimensional
Semiconducting Nanostructures
Yong-Wei Zhang, Institute of High
Performance Computing
(I) Computational Multiscale
Modeling and Experimental
Characterization of Martensitic
Transformations in CoNiAl Alloys
Vesselin Yamakov, National
Institute of Aerospace
A coupling method for stochastic polycrystalline models at
different scales
Regis Cottereau, Laboratoire MSSMat, Ecole Centrale Paris, CNRS
Lunch
Location: Tent
(I) Comparison of 3D phase
field and Peierls-Nabarro
modeling of dislocation
dissociation, glide and twinning
in fcc systems
Bob Svendsen, RWTH Aachen
(I) Grain boundary modeling
using an elasto-plastic theory of
dislocation and disclination
fields
Claude Fressengeas, LEM3 CNRS
Thursday, October 9th
14:45 Atomistic Modeling at
Experimental Strain Rates:
Plasticity in Amorphous Solids
Harold Park, Boston University
A Fast Fourier Transform Based
Elasto-Viscoplastic Model for
Polycrystalline Plasticity using
Field Dislocation and
Disclination Mechanics
Laurent Capolungo, Georgia
Institute of Technology
The use of discrete harmonics in
direct multi-scale embedding of
polycrystal plasticity
Nathan Barton, Lawrence
Livermore National Laboratory
Tight-Binding Quantum
Chemical Molecular Dynamics
Study on Tribo-Chemical
Reaction of Diamond-Like
Carbon under Water Lubrication
Shandan Bai, Tohoku University
Exotic phase group IV
nanoparticles and Si-ZnS
nanocomposites: new
paradigms to improve the
efficiency of MEG solar cells
Gergely Zimanyi, University of
California Davis
15:00 Spectral finite-element based
methodology for large scale
electronic-structure calculations
using density functional theory
Phani Motamarri, University of
Michigan
Stagnation of microstructure
features in simulated grain
growth
Jonathan Lind, Lawrence
Livermore National Laboratory
Computational modelling of
dislocation patterns and strain
hardening in deformed metals
Shengxu Xia, Purdue University
Dislocation dynamics
simulations of HCP beryllium
single crystals at high strain
rates
Moono Rhee, Lawrence Livermore
National Lab.
Tribochemical interactions
between DLC coatings and
hydrocarbon gases
Julien Fontaine, Ecole Centrale de
Lyon
PEC H2 production: is it PV +
electrolysis or not?
Tadashi Ogitsu, LLNL
15:15 Enabling strain hardening
modeling via efficient time-
integrators in dislocation
dynamics simulations
Amin Aghaei, Stanford University
Massively Parallel Cellular
Automata Algorithms for the
Simulation of Primary
Recrystallization
Markus Kühbach, Institute for
Physical Metallurgy and Metal
Physics
Pair correlations and self-
correlations in systems of
curved dislocations
Thomas Hochrainer, Universität
Bremen
Impact of magneto-vibrational
couplings on the
thermodynamic properties of
iron: A hierarchical ab initio
approach
Fritz Körmann, Max-Planck-
Institut GmbH Düsseldorf
Smoothed Particle
Hydrodynamics Simulations of
Abrasive Flow Machining
Claas Bierwisch, Fraunhofer IWM
Efficiency assessment of novel
materials based flexible
thermoelectric devices
Malika Bella, STMicroelectronics
15:30
15:45
16:00 A numerical and computational
framework for hierarchical multi-
scale simulations on large scale
computers
Jaroslaw Knap, Army Research
Laboratory
Validating Phase Field Models
using Microstructural
Experimental Data
Michael Tonks, Idaho National
Laboratory
FTMP-based Flow-Evolutionary
Hypothesis and Its Application
to Self-evolving Dislocation
Substructures
Tadashi Hasebe, Kobe University
Uncertainty Analysis of Materials
Phase Diagrams
Kristin Lennox, Lawrence
Livermore National Laboratory
Multiscale-Multiphysics
Approach to Polyelectrolyte
Brush Friction
Hitoshi Washizu, Toyota Central
R&D Labs., Inc.
Better photovoltaic performance
through randomised nanowires
Thomas Edwards, Imperial
College London
16:15 Acceleration of microscale
polycrystal plasticity models
using GPUs
Andrew Richards, Los Alamos
National Laboratory
Understanding deformation
mechanisms of a dense hydrous
magnesium silicate (Phase A)
Karine Gouriet, Unité Matériaux et
Transformations, CNRS UMR
8207
A Continuum Approach Towards
Formation of Persistent Slip
Bands During Cyclic
Deformation
Stefan Sandfeld, University of
Erlangen-Nürnberg, Institute of
Materials Simulation (WW8)
First principles thermodynamics
of magnetically disordered
materials: defect formation in
iron and steel
Vsevolod Razumovskiy, Materials
Center Leoben Forschung
G.m.b.H.
Instabilities at Frictional
Interfaces: Creep Patches,
Nucleation and Rupture Fronts
Yohai Bar Sinai, Weizmann
Institute of Science
Synergistic Behavior of Tubes,
Junctions and Sheets Imparts
Mechano- and Thermo-Mutable
Functionality in 3D Porous
Multifunctional Boron Nitride
Nanostructures
Rouzbeh Shahsavari, Rice
University
(I) Computational Multiscale
Modeling and Experimental
Characterization of Martensitic
Transformations in CoNiAl Alloys
Vesselin Yamakov, National
Institute of Aerospace
Refreshment break
Location: Tent
Thursday, October 9th
16:30 3D phase field modeling for
nanowire growth by vapor-liquid-
solid mechanism
Yanming Wang, Stanford
University
Recent progresses on the
characterization of crystal
plasticity behavior of nuclear
structural materials
Félix Latourte, EDF R&D
Multi-scale Modeling of Heat
Transport in Glasay and
Amorphous Materials
Mohammad Javad Abdolhosseini
Qomi, MIT
Effects of atomic-scale geometry
on rough contact
Tristan Sharp, Johns Hopkins
University
Ab initio lattice thermal
conductivity in pure and doped
half-Heusler thermoelectric
materials.
Luc Andrea, ONERA - The French
Aerospace Lab
16:45 Modeling Multiple-site Brittle
Fracture in Tungsten During
Thermo-mechanical Transients
with Discrete Volterra
Dislocation Arrays
Andrew Sheng, University of
California, Los Angeles
Rate-dependent contact
mechanics of polymer
composites
Lambert van Breemen, Eindhoven
University of Technology
17:00 Poster Intro: Symp J Poster Intro: Symp E Poster Intro: Symp A Poster Intro: Symp F Poster Intro: Symp K
17:30
18:00
18:30
19:00
19:30
20:00
20:30
21:00
21:30
Poster session 2 and beer reception
Location: Tent
(I) Continuum theory of
dislocations : coarse-graining
and correlations
Alphonse Finel, LEM
(ONERA/CNRS)
Friday, October 10th
07:00
07:15
07:30
08:00
08:15
08:30
08:45
09:00
09:15
09:30
09:45
Ballroom 1 Ballroom 2 Ballroom 3 Ballroom 4 California Mariposa
J: Numerical methods
E: Microstructure
characterization and
reconstruction
G: Spatio-temporal instabilities
and patterning in plasticity H: Size effects and methods
F: Friction, Lubrication and Wear
Across the Scales IIIK: Energy Storage
Chair: Jiangenf LuChairs: Joel Bernier and Richard
Karnesky
Chairs: Michael Zaiser and
Jaafar El-AwadyChair: Pedro Rivera Chair: Martin Dienwiebel Chair: Jiangyu Li
10:00
10:15
10:30 A concurrent parallel multiscale
algorithm for large 3d
continuum/atomic simulations
at finite temperature using
lammps
Fabio Pavia, EPFL
Interaction between toughness
anisotropy and loading
conditions of a drawn wire
Jean-Hubert Schmitt, Ecole
Centrale Paris
Portevin - LeChatelier like
phenomena in confined
compression of snow
Michael Zaiser, FAU Erlangen-
Nuremberg
Molecular Dynamics Simulation
Study of the Effect of
Temperature and Grain Size on
the Deformation Behavior of
Poly-crystalline Cementite
Seunghwa Ryu, KAIST
in situ Nanomechanics of
Electrode Failure in Lithium-Ion
Batteries
Ting Zhu, Georgia Institute of
Technology
Breakfast
Location: Tent
(I) Generalized Irving-Kirkwood
formula for the calculation of
continuum quantities in
molecular dynamics models
Zhijian Yang, Wuhan University
(I) Capturing the Response of
Polycrystalline Materials at the
Mesoscale: Measurements,
Modeling and Data Mining
Joel Bernier, Lawrence Livermore
National Laboratory
(I) Power laws distributions as a
signature of complexity: models
from materials science
Garani Ananthakrishna, Materials
Research Centre, Indian Institute
of Science
(I) Accelerated Multiscale
Simulations of Incipient
Plasticity using Hyper-QC
Ellad Tadmor, University of
Minnesota
(I) Coupled Experiments and
Simulations of Atomic Stick-Slip
Friction: Effects of Sample
Dimensionality and Sliding
Speed
Robert Carpick, University of
Pennsylvania
(I) Large-Scale First-Principles
Molecular Dynamics Simulations
of Materials for Energy
Conversion
Francois Gygi, University of
California
Plenary 9: Transformation induced inhomogeneity and its effects on creep, fatigue and deformation of titanium alloys
Dr Rui Yang (Institute of Metals Research, China)
Location: Ballroom
Plenary 10: The Materials Genome: Overview, Success Stories and Outlook
Dr Kristin Persson (Lawrence Berkeley National Laboratory)
Location: Ballroom
Refreshment break
Location: Tent
(I) Shear-induced Effects in
Boundary Film Formation on
Copper
Wilfred Tysoe, UW-Milwaukee
Friday, October 10th
10:45 Analysis of an energy
localization method used in
kinetic Monte Carlo simulations
of heteroepitaxial growth
Kyle Golenbiewski, University of
Tennessee
Virtual X-Ray and Electron
Diffraction Characterization of
Surfaces and Interfaces in
Alumina
Douglas Spearot, University of
Arkansas
Dislocation Pattern Evolution
and Strain Hardening in FCC
Metals through Discrete
Dislocation Dynamics
Simulations
Jaafar El-Awady, Johns Hopkins
University
Fast Fourier Transform based
Multi-scale Probabilistic Model
of Twinning in HCP Materials
Arul Kumar Mariyappan, Los
Alamos National Laboratory
A Multiscale Analysis of Ion
Conductivity in Non-Equilibrium
Environment
Christian Neuen, Fraunhofer SCAI
11:00 Frozen Gaussian approximation
for wave propagation in periodic
media
Xu Yang, UC Santa Barbara
Theoretical and experimental X-
ray spectroscopy of graphene-
based supercapacitor electrodes
under realistic operating
conditions
Brandon Wood, Lawrence
Livermore National Laboratory
Quantification and Comparison
of Random Structures
Jeremy Mason, Bogazici
University
Mechanical properties of nano-
pillars containing a single homo-
or heterogeneous interface
Zachary Aitken, California
Institute of Technology
Friction and wear of
nanocrystalline copper
Ao Li, University of Wisconsin
Madison
Composition and catalytic
activity of Au/Cu electrocatalytic
nanoalloys in solution: A
combination of DFT and
accurate neural network
potentials
Nongnuch Artrith, Massachusetts
Institute of Technology
11:15 Semiclassical Models for
Quantum Systems and Band
Crossings
Lihui Chai, UCSB
A hierarchical study of grain
boundary energy distribution
using high-energy x-ray
diffraction microscopy
Shiu Fai Li, LLNL
Spatiotemporal correlations
between plastic events in the
shear flow of amorphous solids:
from molecular dynamics to
mesoscopic models
Joerg Rottler, University of British
Columbia
Scaling laws in the ductile
fracture of metals
Michael Baskes, Mississippi State
University
Tribological behaviors of C18
fatty acids blended in PAO 4:
coupling experimental and
computational studies
Sophie Loehlé, TOTAL
A Multiscale Design Strategy for
Advance Polymer Dielectrics
Ghanshyam Pilania, Los Alamos
National Laboratory
11:30 An efficient rescaling algorithm
for simulating the evolution of
precipitates in an elastic media
Shuwang Li, Illinois Institute of
Technology
3D Digital Reconstruction and
Numerical Modeling of
Microstructurally Small Fatigue
Cracks in an Aluminum Alloy
from Synchrotron-Based
Measurements
Ashley Spear, University of Utah
Spatial structure and time
evolution of breaking bursts in a
fiber bundle model of
disordered materials
Ferenc Kun, University of
Debrecen, Department of
Theoretical Physics
Increasing grain boundary
cohesion to improve ductility of
bcc transition metals
Lorenz Romaner, Materials Center
Leoben GmbH
Shear accommodating third
body layers between metallic
nano-asperity contacts
Pedro Antonio Romero, Fraunhofe
IWM
Unveiling role of salt in Li-ion
transfer through boundary
between SEI and liquid
electrolyte in Li-ion battery: a
multi-thousand-atom DFT study
Shuji Ogata, Nagoya Institute of
Technology
(I) Shear-induced Effects in
Boundary Film Formation on
Copper
Wilfred Tysoe, UW-Milwaukee
Friday, October 10th
11:45 Scalable parallel kinetic Monte-
Carlo without approximation
Tomas Oppelstrup, Lawrence
Livermore National Lab
Three-dimensional imaging and
numerical reconstruction of
graphite/epoxy composite
microstructure based on ultra-
high resolution X-ray computed
tomography
Michael Czabaj, University of
Utah
Field Dislocation Mechanics in
the tectonic and sub-inter-
supersonic regimes
Xiaohan Zhang, CMU
Size Dependent Strength of
Nanoparticles – A Combined
Experimental/Computational
Study
Dan Mordehai, Technion
Atomistic Modeling and
Simulation of Mechanical and
Sliding Properties of Cu-S and
Cu-Fe-S Crystal Systems
Ken-ichi Saitoh, Kansai University
Unlocking the potential of cation-
disordered oxides for lithium
batteries
Alexander Urban, Massachusetts
Institute of Technology
12:00 OptiDis: a MPI/OpenMP
Dislocation Dynamics Code for
Large Scale Simulations
Arnaud Etcheverry, INRIA
Identification of a crystalline
constitutive law using
multimodal full-field
measurements in grain scale
Wang Chow, Ecole Centrale Paris
Linking Atomistic, kinetic Monte
Carlo and Crystal Plasticity
simulations of single-crystal
Tungsten strength
David Cereceda Senas Lawrence
Livermore National Laboratory
Multi-physical contact between
elastic and elasto-plastic solids
with fractal surfaces
Vladislav Yastrebov, Centre des
Matériaux, MINES ParisTech,
CNRS UMR 7633
Ab-initio-based Cluster
Expansion Study of the Phase
Transformation and Voltage
Fade of the Layered LixMnO3
Eunseok Lee, University of
Alabama in Huntsville
12:15 Fast Multipole Method with
Application in Dislocation
Dynamics
Chao Chen, Stanford University
Modelling Mechanical Behaviour
of Quantum Solids using Path-
integral Monte Carlo Simulations
Maurice de Koning, Universidade
Estadual de Campinas
Multiscale Modeling of Surface
Texture Effect on Hybrid Bearing
Shiyuan Pei, Xi'an Jiaotong
University
12:30
12:45
13:00
13:30
14:00
14:15
14:30
14:45
15:00
Depart
(I) Instabilities & Patterning in
Plasticity: Review and
Perspectives
Elias Aifantis, Aristotle University
of Thessaloniki
Poster session 1
Monday, October 6th
Symposium B
P1 Multiscale modeling and simulation of the mechanical behavior of hierarchical bovine enamel
Swantje Bargmann, Hamburg University of Technology
P2 Correlating the Free-Volume Evolution to Plastic Deformation of Highly Cross-Linked Polymers from Large Scale Coarse-Grained MD Simulations
Amin Aramoon, Johns Hopkins University
P3 Universal Structure-Material-Property Map for Natural and Biomimetic Platelet-Matrix Composites and Stacked Heterostructures
Rouzbeh Shahsavari, Rice University
P4 Scaled dynamics of nanoparticles in semi-dilute polymer solution
Sudipta Gupta, JCNS-SNS-Oak Ridge National Laboratory
P5 Welding and healing of polymer interfaces: Connecting structure, dynamics and strength
Mark Robbins, Johns Hopkins University
P6 Multiscale Analysis of Multilayer Composite Pipes
Dinh Chi Pham, Institute of High Performance Computing, A*STAR
P7 Nucleation barrier to registration of lipid bilayer domains
John Williamson, Georgetown University
P8 Molecular Mechanism of viscoelasticity in aligned polyethylene
Ali Hammad, Imperial College London
P9 Mesoscale Modeling of the Interfacial Mechanics of Nanocellulose with Glassy Transparent Polymers
Luis Ruiz, Northwestern University
P10 The Microscopic Effect of Filler on Rubber Reinforcement : A Coarse-Grained Molecular Dynamics Study II
Kentaro Nagaya, Toyota Technical Development Corporation
P11 Multiscale strain field measurement in fibrous membrane of connective tissue with photobleaching
Michel Coret, GEM/Ecole Centrale de Nantes
P12 The Mechanism Underpinning Biological Ferroelectricity
Matthew Zelisko, University of Houston
P13 Hybrid quantum-classical simulation of the reaction of breaking bond by water molecules in silica glass
Takahisa Kouno, Nagoya Institute of Technology
P14 Simulation of impurity atom segregation formation kinetic in the vicinity of dislocations and crack tips
Andrei Nazarov, National research nuclear university (MEPhI)
P15 Understating pitting in the passive layer of carbon steel starting from first principles study of its point defects
Mostafa Youssef, MIT
Symposium C
Poster session 1
Monday, October 6th
P16 Void Dynamics in Phase Field Modeling
San-Qiang Shi, Department of Mechanical Engineering, The Hong Kong Polytechnic University
P17 Vacancy assisted diffusion and clustering of interstitial solutes in α-Fe from first principles
Caroline Barouh, DEN/DMN/SRMP, CEA Saclay
P18 Study of hydrogen behavior on beryllium surfaces from the first principles
Dmitry Bachurin, KIT
P19 Molecular dynamics study on interaction between an edge dislocation and a Frank loop in Fe-10%Ni-20%Cr alloy
Akiyoshi Nomoto, Central Research Institute of Electric Power Industry
P20 Stability of SIA clusters in Fe: the role of substitutional atoms – ab initio study
Christophe Domain, EDF R&D
P21 Nucleation of point defect clusters in displacement cascades near edge and screw dislocations in fcc metals subjected to fast particle irradiation
Alexander Volkov, Russian Research Centre 'Kurchatov Institute'
P22 Mesoscale simulation of phonon mediated thermal transport in UO2: Perturbation theory based Monte Carlo solution of Boltzmann Transport Equation
Ahmed Hamed, Purdue University
P23 Examination of multiscale concept for swelling description of metals and alloys
Alexey Yanilkin, All-Russia Research Institute of Automatics
P24 Assessment of the influence of elastic anisotropies on dislocation loops sink strength: a phase-field approach
Rouchette Hadrien, Unité Matériaux et Transformation
P25 Towards a quantitative modeling of radiation induced segregation in alloys
Maylise Nastar, CEA
P26 Point defect modeling in materials : coupling ab initio and elasticity approaches
Celine Varvenne, LAMMM, Swiss Institute of Technology Lausanne (EPFL)
P27 Multiscale modeling of dislocation-precipitate interactions: implementing precipitate pinning in Discrete Dislocation Dynamics
Arttu Lehtinen, Aalto University
P28 Multiscale modeling of helium-induced nano-fuzz formation on tungsten surfaces
Barend Thijsse, TU Delft
P29 Molecular dynamical investigation of the interaction of edge dislocations with carbides in BCC Fe; Parametrization for DDD-simulations
Fredric Granberg, Department of Physics
P30 Mesoscopic Investigation of Homogeneous to Heterogeneous Deformation Transitions in Irradiated BCC Crystals
Tom Arsenlis, Lawrence Livermore National University
Symposium D
Poster session 1
Monday, October 6th
Symposium G
P31 A continuum theory for defect dynamics in metallic glasses
Amit Acharya, Carnegie Mellon University
P32 Continuum Dislocation Dynamics simulation of dislocation structure evolution in torsion of micro-pillars
Alireza Ebrahimi, BIME - Bremer Institut für Strukturmechanik und Produktionsanlagen, Universität Bremen
P33 Free energy of steps on the surface of faceted solids
Rodrigo Moura Freitas, UC Berkeley
P34 Anisotropic geometrical damage for dynamic processes
Ioan Ionescu, University Paris 13, LSPM
P35 Interaction of dislocation tripole with standing acoustic wave
Ramil Murzaev, zkv87q
P36 Scale-free dynamics in dislocation systems
Péter Dusán Ispánovity, Department of Materials Physics, Eötvös University
P37 Atomistic Modeling on Elastic Heterogeneities Evolution and Elementary Activations in Metallic Glass
Yue Fan, ORNL
P38 Dislocation Pattern Evolution and Strain Hardening in FCC Metals through Discrete Dislocation Dynamics Simulations
Ahmed Hussein, Johns Hopkins University
P39 Frank-Read sources in the Continuum Dislocation Dynamics (CDD) theory: averaging aspects and 3D benchmarks
Mehran Monavari, Fiedrich-Alexander University Erlangen-Nuremberg
P40 The evolution of plastic flow localization from the micro- to macroscale level
Lev Zuev, Institute of Strength Physics and Materials Science
P41 Numerical Simulation of Dislocation Annihilation by Cross-Slip
Michal Benes, Czech Technical University in Prague
P42 A numerical spectral approach for solving elasto-static field dislocation and g-disclination mechanics
Stephane Berbenni, CNRS, LEM3 UMR 7239
P43 A Multiscale Study of Solidification: Interfacial atomistic properties and their consequences at the mesoscale microstructures
Tomorr Haxhimali, Lawrence Livermore National Laboratory
P44 Modeling of dislocation mechanisms and the influence of the g/g´ lattice misfit on the dislocation assisted creep of high temperature Ni-base superalloys
Seyed Masood Hafez Haghighat, Max-Planck Institute for Iron Research
P45 Microstructural characterization and petro-physics from natural heterogeneous rocks and the upscaling of properties
Jie Liu, University of Western Australia
P46 A mesoscopic stochastic model for micron-scale plasticity
Dániel Tüzes, ELTE Department of Materials Physics
Poster session 1
Monday, October 6th
P47 Vacancy-solute clusters and cavities evolution in α-Fe solid solutions
Thomas Schuler, CEA
P48 A continuum model for dislocation dynamics in three dimensions
Yichao Zhu, The Hong Kong University of Science and Technology
P49 Modeling polycrystal plasticity using field disclination and dislocation mechanics
Vincent Taupin, LEM3
P50 A phase field model coupling cracks and dislocations at finite strain
Antoine Ruffini, ONERA
P51 Reaction pathway analysis for the partial dislocation mobility in 3C-SiC
Jing Yang, University of Tokyo
P52 Solid phase recrystallization of Si and Ge nanowires
Matthias Posselt, Helmholtz-Zentrum Dresden-Rossendorf
P53 Large-scale molecular dynamics simulation of microstructure formation during plasma spray process
Tao Wang, ICAMS, Ruhr-Universiat Bochum
Symposium H
P54 Unexpected material response in nanoimprinting simulations
Yunhe Zhang, Delft University of Technology
P55 Fatigue hot spot simulation of a Ti Widmanstatten microstructure
Benjamin Smith, Boeing
P56 Screw Dislocations in Layered, Complex Hydrated Oxides
Rouzbeh Shahsavari, Rice University
P57 Phase Field Crystal Simulation of Strain Effects on Dislocation Movement of Premelting Grain Boundaries at High Temperature
Gao Yingjun, Guangxi University
P58 Comparative study of the size of the plastic zone produced by nanoindentation
Yu Gao, University Kaiserslautern
P59 A phase field model coupling cracks and dislocations at finite strain
Antoine Ruffini, ONERA
P60 Revisiting continuum modelling of hydrogen diffusion and trapping in metals for the purposes of hydrogen assisted fracture analysis
Jesus Toribio, University of Salamanca
P61 Dislocation mobility laws with several character angles in FCC Aluminum
Jaehyun Cho, École polytechnique fédérale de Lausanne EPFL / ENAC-IIC, STI-IMX, Computational Solid Mechanics Laboratory
Poster session 1
Monday, October 6th
P62 A Unified Framework for Localization and Fracture in Extreme Environments
Elias Aifantis, Aristotle University of Thessaloniki
P63 Screw dislocation core structure as a function of lattice expansion and contraction in bcc transition metals
Lucile Dezerald, CEA
P64 Peierls Potential for 1/2<110>{110} in MgO: unusual effect of high pressure
Philippe Carrez, University of Lille 1
P65 Computational Investigations into the Hardness of Metal Carbides
Xiaoxiang Yu, The University of Alabama
P66 Dislocation diffusion of hydrogen in fcc metal: A molecular dynamics study
Kenji Nishimura, AIST
P67 First-principles prediction of ductility in rhenium-based alloys from elastic constants, twin boundary energies and surface energies
Mark Asta, UC Berkeley
P68 Surface Roughness Evolution under Thermo-mechanical Cycling Loads in FCC Metals - Discrete Dislocation Dynamics Simulations
Ahmed Hussein, Johns Hopkins University
P69 Peierls stress, Pile-ups and Inertia effects in Field Dislocation Mechanics
Xiaohan Zhang, CMU
P70 Increasing Elongation by Secondary Twinning in Magnesium Nanowires
Chang Ni, Shanghai Jiao Tong University
P71 On the effect of dislocation emission on intergranular fracture in Ni
Guoqiang Xu, MIT
P72 Dislocation-obstacle interactions and effects on glide from atomistic simulations
Roberto Gomes de Aguiar Veiga, University of São Paulo
P73 Atomistic Modeling of Dislocation Slip in Alpha-Iron towards the Development of a Multi-Scale Model of Dislocation Plasticity
Jonathan Zimmerman, Sandia National Laboratories
P74 Ab initio prediction of screw dislocation motion in bcc transition metals: kink-pair formation enthalpies and Schmid law deviation
François Willaime, CEA
Poster session 2
Thursday, October 9th
P1 Development of Multi-phase-field Crystal Plasticity Model for Grain Boundary Bulging during Dynamic Recrystallization
Takato Yamaguchi, Kyoto Institute of Technology
P2 Analytical method for estimating the thermal expansion coefficient at high temperature
So Takamoto, the University of Tokyo
P3 Dynamic Recrystallization Modeling by Multi-phase-field Method Considering Misorientation Dependent Interface Properties
Eisuke Miyoshi, Kyoto Institute of Technology
P5 Computational model verification using multiplexed photonic doppler velocimetry for high-velocity projectile impact on steel targets
Mohamed Trabia, University of Nevada, Las Vegas
P6 A multiphase-field model with Onsager reciprocal relations
Reza Darvishi Kamachali, ICAMS - Ruhr-Uni-Bochum
P7 Modelling nonlinear behavior of heterogeneous geomaterials by extended finite-element method
Naima Belayachi, University of Orleans (PRISME)
P8 Crack Propagation Simulations in Polycrystal by Multi-phase-field-crack Model
Shinya Mori, Kyoto Instituteo of Technology
P9 Impact of extended defects on the mobility of grain boundaries: A molecular dynamics study
Sherri Hadian, Max-Planck institute
P10 On the strength properties of ductile porous solids with a Mohr-Coulomb matrix: theoretical formulation and numerical assessment
Kokou Anoukou, Institut Jean Le Rond d'Alembert (UPMC)
P11 Diffusion of oxygen in TiNiHf high temperature shape memory alloy
Hak-SungLee, Korea Institute of Materials Science
P12 Phase transformations in Fe-C bulk and nanowire systems: molecular dynamics simulation and free-energy calculations
Emilia Sak-Saracino, University Kaiserslautern
P13 Principal component analysis of necking in sintered nanoparticles
Amlan Dutta, S. N. Bose National Centre for Basic Sciences
P14 Reversible multiscale homogenization for obtaining effective strength-elastic properties of composite materials with incomplete set of initial data
Alexandr P. Sokolov, Bauman Moscow State Technical University
P15 Bridging Crack Propagation at Atomistic and Mesoscopic Scale with Hybrid Multiscale Methods
Jinghong Fan, Alfred University
P16 Modeling of buckling under residual stresses by arlequin method and asymptotic numerical method: application to rolling of thin sheet metal
Kékéli Kpogan, Université de Lorraine
Symposium A
Poster session 2
Thursday, October 9th
P17 Crystal plasticity analysis of scale dependent mechanical properties of ferrite/cementite fine lamellar structure in pearlite steel
Yohei Yasuda, Kitami Institute of Technology
P18 Grain Growth in Porous Oxides: Diffuse Interface Modeling and Experiments
Karim Ahmed, Purdue University
P19 Through-process Modeling for Alloy Design and Process Optimization for Cold Spray Processing
Danielle Belsito, Worcester Polytechnic Institute
P20 Experimental Verification of Through-Process Modeling of Cold Spray Al Alloys
Baillie McNally, Worcester Polytechnic Institute
P21 Experimental investigation and modeling of the plastic behavior of halite single crystals at room temperature and 400°C: in-situ approach
Jean Raphanel, LMS CNRS Ecole polytechnique
P22 Solute segregation and dislocation mobility in binary alloys from dynamical variational Gaussian calculations
Evgeniya Dontsov, Department of Materials Engineering, University of British Columbia
P23 Stability of a quadruple node in the interfacial network in 3D
Vasily Bulatov, Lawrence Livermore National Laboratory
P24 Phase transitions in metallic grain boundaries
Timofey Frolov, University of California, Berkeley
P25 Molecular Origins of the Mechanical Behavior of Hybrid Molecular Materials
Reinhold Dauskardt, Stanford University
P26 Influence of Interfaces on the Intrinsic Growth Stresses in Nanoscale Metallic Thin Films
Gregory Thompson, University of Alabama
P27 Microscale plastic strain distribution in slip dominated deformation of Mg alloys
Chad Sinclair, The University of British Columbia
P28 Formation and structure of first water monolayer on TiO2 rutile surface
Natalia Skorodumova, The Royal Institute of Technology (KTH)
P29 The Origin of Oxygen Strengthening Effect in α-Titanium
Liang Qi, University of California
P30 WC-Co microstructure degradation study in rotary-percussive drilling
Dmitry Tkalich, NTNU
P31 Gas Adsorption in Microporous Materials: Ab Initio Based Grand Canonical Monte Carlo Simulations
Rouzbeh Shahsavari, Rice University
P32 Ultrahigh strength of nanotwinned Ag-Cu dilute alloys by atomistic simulations
Linh Nguyen, Lawrence Livermore National Laboratory
Symposium E
Poster session 2
Thursday, October 9th
P33 Comparison of dislocation-based model of recovery and cross-correlation based EBSD measurements in single crystals
István Groma, Eötvös Loránd University (ELTE)
P34 Prediction of Microstructural Evolution during Sintering Process using Meso-scale Simulation and FIB/SEM Tomography
Shotaro Hara, The University of Tokyo
P35 Wear, plasticity, and rehybridization in tetrahedral amorphous carbon
Matthias Posselt, Helmholtz-Zentrum Dresden-Rossendorf
P36 Quantifying touch-feel perception: Tribological Aspects on a new artificial finger design
Hui Niu, University of Warwick
P37 Multiscale estimating technique of rubber friction on surface asperities depending on sliding velocity
Hiro Tanaka, University of Tokyo
P38 Nanoindentation and wear of graphene-covered surfaces
Andreas Klemenz, Fraunhofer IWM
P39 Seamless elastic boundaries for atomistic calculations
Lars Pastewka, Fraunhofer IWM
P40 Improving Estimates of Fretting Wear Rates through Microscale Simulations
Areg Hayrapetian, Massachusetts Institute of Technology
P41 Theoretical modeling and molecular dynamics simulation of atomic scale wear: a combined study
Yuchong Shao, Johns Hopkins
P42 Multiscale Modelling for Atomic Force Microscopy
Yasuhiro Senda, Yamaguchi University
P43 Density Functional Study of Gold-Coated Iron Nanoparticles (Potential for Medical Applications)
Eyachew Misganewl, Debre Tabor University
P44 Computational Chemistry Study on Resin/Metal Interface: Tribochemical Reaction and Its Effect on Friction
Tasuku Onodera, Hitachi Research Laboratory, Hitachi., Ltd.
P45 Piston pin lubrication
Hannes Allmaier, Virtual Vehicle Research Center
P46 Roughness induced hysteretic behavior of adhesive contacts.
Giuseppina Recchia, Politecnico di Bari
P47 Molecular dynamics of study of automotive lubricants: linking molecular strucrure and friction
Michael Doig, University of Edinburgh
Symposium F
Poster session 2
Thursday, October 9th
P48 Mathematical Model of Anisotropic Surface Diffusion
Dieu Hung Hoang, Czech Technical University in Prague
P49 Insights on micro-mechanisms of damage in a cement-based geomaterial under uniaxial compression from multiscale modelling
Duc-Phi Do, University Orleans
P50 A multiscale approach for 3D mixed mode crack propagation
Anthony Gravouil, LAMCOS - INSA LYON
P51 Matched asymptotics of dislocation pile-ups against an interface in a coated solid
Roman Voskoboynikov, ANSTO
P52 Hybrid continuum-atomistic simulations on the Bloch point dynamics in a single-crystalline ferromagnet
Christian Andreas, Université de Strasbourg
P53 An efficient fast multipole evaluation of the elastic stress field and energy of a dislocation ensemble.
Pierre Blanchard, Inria Bordeaux - Sud-Ouest
P54 Progresses towards coupling MD and FEM for the simulation of MEMS containing nanoelectromechanical components
Michel Devel, Femto-ST, ENSMM
P55 Multi-scale quantum mechanical calculations of solute-grain boundary interaction
Liam Huber, University of British Columbia
P56 Computing traction force of dislocation stress field on free surfaces and grain boundaries in anisotropic crystals
Bing Liu, Lawrence Livermore National Laboratory
P57 Accelerated molecular dynamics simulation of dislocation glide in magnesium
Peng Yi, Johns Hopkins University
P58 A Scale-Bridging Elastoviscoplasticity Proxy Application for Exascale Co-design
Milo Dorr, Lawrence Livermore National Laboratory
P59 Intersecting slip for dislocation dynamics in 2-dimensions
Wei Cai, Stanford University
P60 Polyethylene-based nanocomposites with carbon reinforcements: atomistic and coarse-grained approaches
Nikita Orekhov, Joint Institute for High Temperatures of Russian Academy of Sciences
P61 Identification of dislocations by singular value decomposition of the Nye tensor
Fuzhi Dai, Tsinghua University
P62 First-principles study on the mechanical property of high-entropy alloys by MaxEnt modelling
Shaoqing Wang, Institute of Metal Research, CAS
P63 Numerical Simulation of Three-Dimensional Anisotropic Crystal Growth
Pavel Strachota, FJFI CVUT v Praze
Symposium J
Poster session 2
Thursday, October 9th
P64 Multiscale Dynamic Simulations and Microstructure of Dipole Colloid
Jianwei Zhang, School of Physics, Tongji University
P65 Adaptive Resolution Simulation of an Atomistic Protein in MARTINI Water
Matej Praprotnik, National Institute of Chemistry
P66 Multiscale simulation of atomic structure in the neighborhood of nanovoids
Andrei Nazarov, National Research Nuclear University (MEPhI)
P67 Defect substitution energies in cubic barium titanate
Juan J. Melendez-Martinez
P68 Nanostructuring Bi2Te3: influence on the phonon thermal conductivity
Christian Elsässer, Fraunhofer-IWM
P69 A study of iron impurities interacting with grain boundaries in photovoltaic silicon using density functional theory
Benedikt Ziebarth, Karlsruher Institut für Technologie
P70 Passivation of silicon surfaces by aluminum oxide layers: a simulation study
Christian Elsässer, University of Freiburg and Fraunhofer IWM
P71 A hybrid quantum classical simulation on the diffusivity of Li’s in the graphite
Shuji Ogata, Nagoya Institute of Technology
Symposium K
Handbook