Proceedings of the Fifth International Conference ... · Proceedingsofthe Fifth International...

47
Proceedings of the Fifth International Conference Multiscale Materials Modeling MMM2010 October 4-8, 2010, Freiburg, Germany Editors and Conference Chairs: Peter Gumbsch, Erik van der Giessen Organized by Fraunhofer Institute for Mechanics of Materials IWM Hosted by University of Freiburg

Transcript of Proceedings of the Fifth International Conference ... · Proceedingsofthe Fifth International...

Proceedings of the

Fifth

International

Conference

Multiscale Materials

Modeling MMM2010

October 4-8, 2010, Freiburg, Germany

Editors and Conference Chairs:

Peter Gumbsch, Erik van der Giessen

Organized byFraunhofer Institute

for Mechanics of Materials IWM

Hosted by University of Freiburg

Plenary Lectures

Irradiation resistant materials for extreme environments

R. S. Averback 3

PlenarySession 5

Modeling Failure, Fatigue and Fragmentation

H. Herrmann 4

Plenary Session 6

Molecular Organization, Dynamics and Dissipation in

Nanojunctions, Nanofluids and Membranes

U. Landman 5

Plenary Session 7

Energy barriers and hysteresis in martensitic phasetransformations

S. Muller. 6

Plenary Session 3

Multiscale Analysis as an Approximation Scheme

M. Ortiz 7

Plenary Session 8

Theory of dynamical response of live cells to mechanical stresses

S.Safran tt

Plenary Session 4

The Role of van der Waals Interactions in Physics, Chemistry, and

Biology; Insights from DFT and BeyondM. Scheffler 9

Plenary Session 1

Computations and Experiments in Four Dimensions

P. W. Voorhees 10

Plenary Session 2

IX

Symposium

Mathematical Methods

A 3D multiscale modelling of cortical bone structure, using the

inverse identification method: Microfibril scale study

A. Barkaoui 13

Session math P

Multiscale modeling of MgO single crystal plasticity

/. Amodeo 17

Session math L

Hot Quasicontinuum study of nanovoids evolution under tension

P.Ariza 18

Session math A

Stability of discrete dislocations in grapheneP. Ariza 22

Session math H

Sampling point selection for energy estimation in the

quasicontinuum method

I. Beex 23

Session math B

Constitutive Equations and Multiscale Analysis of Graphene

T. Belytschko 27

Session math L

A Parametric Simulation Method for Discrete Dislocation Dynamics

M. Benes 28

Session math H

Coherent hydrides in zirconium: role of long-range interactions

R.Besson 32

Session math F

Comparison of application of a multiphase multiscale approach and

a continuum formulation to solidification problems0. Budenkova 36

Session math D

The microscopic origin of the dielectric permittivity of materials

E. Cances 40

Session math G

Dislocation core modeling of <110> dislocation in SrTi03 usingPeierls-Nabarro-Galerkin method

P. Carrez 41

Session math P

X

Calculation of proper vacancy migration energy barriers with

artificial neural networks for the modelling of vacancy clusters'

migration.

N. Castin 42

Session math H

Analysis of size effect induced by pile-up dislocations usingDislocation Dynamics, Strain Gradient Plasticity and Field

Dislocation Mechanics

H. Chang 43

Session math M

Real-Space Methods for Multiscale Modeling ofFerroelectrics

K, Dayal 44

Numerical Quadrature in the Quasicontinuum Method with

Application to Nanoindentation Simulation

ft Eidel 45

Session math A

Modeling Martensitic Phase Transformations via the Self-

Consistent Lattice Dynamics Approach

R.S. Elliott 4f>

Session math P

Smooth capping ofshort-range repulsive forces in hybridatomistic/coarse-grain molecular dynamics simulation

ft Ensing 47

Session math B

A multiscale coupling approach based on local averagingtechniques

if. Fackeldey 54

Session math F

Identification of fundamental materials-design limits in ultra

lightweight Mg-Li alloys via quantum-mechanical calculations

M. Friak

Session math D

Asymptotics-based multiconfiguration methods and the electronic

structure of transition metal atoms

G. Friesecke 56

Session math E

Generalized Mass Dynamics: An accelerated Molecular Dynamics

Method based on Deterministic Equations

A, Ghasemi 57

Session math L

XI

Rate-Dependent Model of Mobility of Interfacial Microstructures in

Shape Memory Alloys

0. Glatz 58

Session math P

Micromechanical modeling of shape memory alloys - energies and

evolution

K. Hackl 62

Session math F

A QM/MM Coupling Method Based on a Particle-Wise

Decomposition Approach

/. Hamaekers 72

Session math D

Moving dislocations in finite plasticity: a topological approach

T. Hochrainer 73

Session math C

A Multi-Scale Approach to Simulate the Forming Limit Diagrams of

Aluminum Alloys

K. Inal 74

Session math L

Novel Mechanism for Reversible Spin Transition in Prussian Blue

AnalogM. Kabir 78

Session math P

Simulation of Twinning Deformation in Shape MemoryAlloys

O.Kastner 79

Session math P

Thermodynamic Modeling ofPhase Transformations ofMetals over

Wide Range of Pressures and Temperatures

K. Khishchenko 80

Session math P

Hybrid atomistic/coarse-grained-particle simulation of dynamiccrack growth in a brittle material

R, Kobayashi 81

Session math C

Simulating distorted nanomaterials: the curvature moduli of

graphene

P. Kosktnen 85

Session math H

XII

Modelling of deformation behaviour ofcopper in Cone-Cone

Method, High Pressure Torsion and Tube Twisting

V. Lemiale 86

Simulations of Crack Propagation using Atomistic and Continuum

Coupling Method

X.Li 87

Session math G

Application of percolation theory to microtomography of

structured media: percolation threshold, critical exponents and

upscaling

J. Liu 8ii

Session math E

From electronic structure to elasticity

J. Lu 92

Session math D

Phase field modelling oftwin boundary motion in magnetic shape

memory alloys

C. Mennerich 93

Session math F

Multi-scale modelling of shell failure for periodic quasi-brittlematerials

B. Mercatoris 97

Session math G

A mathematical model for the evolution of microstructures in

elastoplasticityA.Mielke 101

Session math C

Understanding Coupled Multiscale Methods: QuasicontinuumMethod as an ExampleP. Ming 102

Session math A

Advancement of the coarse-grained particle method for finite

temperature solids

T.Nakamura 106

Session math A

Hybrid quantum-classical simulation on the Li-graphiteintercalation compound

N. Ohba 110

Session math E

XIII

Atomistic/Continuum Hybrid Models: Ghost Forces and Consistency

C. Ortner 114

Session math B

A novel multiscale method for atomic-continuum coupling with

continuity of both field function and corresponding lst-order

differential

P. Venkataraman 15

Session math E

Model of Topological Changes in Discrete Dislocation Dynamics

P.Paus 119

Session math H

Non-stationary moving dislocations: from core equations to an

equation of motion

Y. Pellegrini 123

Session math C

Theory and Molecular Dynamics Modeling of Spall Fracture in

Liquids

V. Pisarev 124

Session math M

Reweighting the path ensemble in transition path sampling

J.Rogal 125

Session math S

Multiscale Methods with Application to Wave Propagation in

Heterogeneous Materials

0. Runborg 126

Session math L

The Hall-Petch effect in nanocrystalline materials ~ a phase-field-crystal approachA. Voigt 1Z7

Session math C

XIV

Symposium

Micromechanics

Twin toughening in ferroelectric materials: Effect of microstructure

on fracture process

A. Abdollahi 131

Session mecH

Interplay between fast crack propagation and surface

reconstructions in Silicon brittle fracture

T.Albaret 135

Session mec D

A damage-coupled material law for semicrystalline polyethylene

/. Alvarado-Contreras 136

Session mec Gl

Dilute Discrete Dislocation Dynamics in BCC Crystals

P.Ariza 137

Session mecP

Dislocation densities and size dependent deformation of

polycrystalsS. Bargmann 141

Session mec F2

Role of discrete intra-granular slip bands on the plastic behavior of

poly-crystals

S, Berbenni 14.1

Session mec E

Directional Deformation Memory in Metallic Glasses: Insights from

Atomistic Simulations for Mesoscale ModelingE. Bitzek 14<>

Session mec C2

Plastic deformation mechanisms in nanocrystalline FCC metals: A

Molecular Dynamics Study

C.Brandl 147

Session mecA

Towards combining Molecular Dynamics and Dislocation Dynamicsto study Fatigue Crack Propagation

S. Brinckmann 14(1

Session mec Fl

Investigation ofthe onset of plasticity in silicon nanostructures by

molecular dynamics simulations

S. Brochard 14')

Session mecA

XV

On the J and M integrals during the crack crazing patterns

interactions.

M. Chabaat ISO

Session mecP

Influence ofthe Vacancy on Dislocation Mobility in BCC Metals

Z. Chen 151

Session mec P

Multi-scale modelling of localization and damage: a computational

homogenization approach

E. Coenen 152

Session mec E

Algorithms for Discrete Dislocation Modeling ofFracture

W.Curtin 153

Session mec D

A New Interpretation ofthe Haasen Plot for Solute-Strengthened

Alloys

W. Curtin ,164

Session mec P

Solute strengthening in Aluminum alloysW. Curtin 165

Session mecmod I

Multiscale Modeling ofHydrogen Embrittlement

W. Curtin 166

Session mec Fl

Multisite model prediction of twinning induced anisotropy in fee

metals

S. Dancette 167

Session mecmodL

Multisite modeling ofstrain heterogeneity in multiphase

polycrystals - Evaluation based on CPFEM and experiment

L. Delannay 168

Session mec K

Effect ofthe stacking-fault energy on dislocation junctions in FCC

metals

L, Dupuy 169

Session mec B

Mesoscale modeling of failure in partially sintered metals and

homogenization to macroscale

N. Durr 170

Session mec E

XVI

Interaction Between Grain Boundaries and Dislocations: Towards a

Cohesive Law for Discrete Dislocation Dynamics

S. Echeverri Restrepo 174

Session mec B

Non-Uniqueness in Energy Minimization ofAtomistic and

Multiscale Problems: A Branch-Following and Bifurcation

Investigation

R.S. Elliott 175

Session mec B

Influence of interatomic potential on the atomistic fracture in iron

CH.Ersland 176

Session mec P

Cohesive zone model for intergranular slow crack growth in

ceramics: influence ofthe process and the microstructure

R. Estevez 170

Session mec I

Influence of texture evolution on the plastic deformation of

commercial sheet steels under bi-axial loading conditions

G. Falkinger 179

Session mec P

Assessment of Interfaces in Electronic Packages using a

Combination ofMolecular Dynamics and Fracture Mechanics

T.Fellner 180

Session mec I

Construction of Cauchy and polar equivalent continua from discrete

homogenization techniques. Application to foams and biologicalmembranes

/. Ganghoffer 184

Session mec P

Molecular Dynamics Simulations ofthe Deformation of

Nanotwinned CopperN. Ghoniem las

Session mec B

A 3D Atomistic-Continuum Foliation Model For Multiwalled Carbon

Nanotubes

£ Ghosh 189

Session mec P

Coarse implicit time integration ofa cellular scale particle modelfor plant tissue deformation

P. Ghysels 190

Session biomec G2

XVII

Multiscale approach of interaction between hydrogen and plasticityin AA 5083. Experimental and numerical investigationsA. Gourgues-Lorenzon 191

Session mec Fl

A continuum approach applied to a strongly confined Lennard-

Jones fluid.

R.Hartkamp 195

Session mec P

Atomic-scale simulations of extended defects in strontium titanate

P. Hirel 199

Session mec C2

Computational Multiscale Mechanics of Inelastic Cohesive

Interfaces with Size Effects

B. Hirschberger 200

Session mec I

Dislocation fluxes and line length changes in averaged descriptionsof dislocations

T. Hochrainer 201

Session mec V2

Multiscale Modeling of Nanocrystalline Pillars

D. Hurtado 202

Structure-Property Relations Based on Non-Equilibrium Statistical

Mechanics

M. Htitter 203

Session mec Gl

Inverse Analysis Applied to the Investigation of CompositeMaterials

S. llic 212

Session mec K

Effect of phosphorus impurities on grain boundary-relatedplasticity ofnanocrystalline bcc-Fe using molecular dynamicssimulation

f.Jeon 213

Session mecmod M

Deformation Behaviors of Nanocrystalline BCC-Fe DuringCompressive Loading Using Molecular Dynamics Simulation

J.Jeon 214

Session mecP

XVIII

Atomistic modeling of strength and stability in nano-twinnedstructures in fee metals

Y. Kulkarni 215

Session mec H

Deformation of gold nanowires: elongation mechanisms, electronic

structure, and quantum conductance

I. Levlne ...216

Session mec C2

Solutions to the periodic Eshelby inclusion problem in two

dimensions

I. Liu 217

Session mec P

Discrete dislocation study of the effect of grain boundaries on the

plastic deformation of bicrystals

X.liu 218

Session mec CI

Micromechanics of polypropylene non-woven felts: experimentalcharacterization and numerical modelling

/. LLorca Martinez 220

Session mec Gl

Rejuvenation and Confinement Effects in Polymer Glassy Dynamics

A. Lyulin 222

Session biomec G2

Combining ab initio calculations and classical concepts in solid

solution strengtheningD. Ma 226

Session mecmod L

A Micromeclianical Numerical Analysis for Triaxial Compression of

Granular Materials

V. Magnanimo 227

Session mec P

"Driving forces" for moving strip boundaries with transformation

strains

X. Markenscoff 229

Session mec H

Microstructurally motivated grain boundary model for strain

gradient crystal plasticity

G.McShane 233

Session mec F2

XIX

Multiscale simulation of the curing of particle-filled polymers

/. Mergheim 234

Session mec Gl

Multiscale Modelling of Nano Tensile Tests for different Cu-

Precipitation States in Fe

D.Molnar 235

Session mecmod M

Quantum-accurate multiscale modelling of stress corrosion: the

origin ofhydrogen-induced nm-smooth cleavage of silicon crystals

G.Moras 240

Session mec D

Plastic Deformation of Gold Microparticles on a Sapphire Substrate

D. Mordehai 241

Session mec P

Influence of Initial Dislocation Structure and Boundary Conditions

on Micro Tensile Tests Studied by 3-D Discrete Dislocation

Dynamics

C.Motz 242

Session mec CI

Imperfection and size dependent fracture of thin metallic films

T.Pardoen 243

Session mec E

Micro and meso analysis of two-dimensional dislocation pile-up

R. Peerlings 244

Session mec F2

Atomistic simulations of cross-slip nucleation at screw dislocation

intersections in FCC Ni and Cu

S.Rao 245

Session mecB

Coupled Micro-Macro-Scale Finite-Element-Simulation Of

Mechanically Induced Residual Stresses

B. Regener 246

Session mec K

Multiscale Model ofDeformation Twinning in Tantalum

O.Richards 247

Session mecmod L

First-principles study ofsuperhard SiNx /TiN nanocompositesP. Rodziewicz 248

Session mec P

XX

Stability and mobility ofhydrogen in the vicinity of point and

extended defects in bcc-Fe

/. Rogal 249

Session mec Fl

A 3D multiscale framework for computing the deformation and

adhesion of gecko setae

R.A. Saner 250

Session biomec G2

Parameter Identification over Multiple Length Scales

V.Schmidt 251

Session mec P

A finite element implementation ofa polycrystalline materialbased on the viscoplastic self-consistent model

/. Segurado Escudero 255

Session mec K

Void growth in polycrystals using 2D dislocation dynamics

/. Segurado Escudero 256

Session mec CI

Dislocation microstructure evolution in cyclically twisted micro

samples simulated with discrete dislocation dynamics techniques

J.Senger 257

Session mec CI

Multiscale Modeling of Polycrystal Deformation with Grain

Boundary SlidingA. Shaban Z5G

Session mec I

Flexoelectricity in Nanostructures

P.Sharma 259

Session mec C2

Discrete dislocation dynamics modeling ofscrew dislocations in bcc

metals: linking local atomistic information to the mesoscale

K. Srivastava 200

Session mec P

Dislocation Dynamics Model for the Loss of Interface CoherencyD.Srolovitz 261

Session mec I

Effect of atomistic surface steps on the brittle to ductile transition

ofsilicon

C. Thaulow 262

Session mec D

XXI

Discrete and continuum micromechanical models of

transformation-induced plasticity in multiphase steels

S. Turteltaub 266

Session mec II

Quasicontinuum simulation of mixed mode fracture in bcc-Fe

I. Vatne 267

Session mec P

Strength of single crystal superalloys: from dislocation dynamicssimulations to continuum micromechanics

A. Vattre 271

Session mec F2

Micromechanics Based Failure Predictions of Fibre Reinforced

Composites

T. Vaughan 272

Session mec K

Dislocation loops in nanocrystalline metals

M.A. Velasco Sanchez 276

Session mec P

Dislocation Dynamics and Plasticity in Micro-Pillars and Thin Films

C. Wei 277

Session mec A

A Numerical and Experimental Analysis of the Competitionbetween Transgranular and Intergranular Fracture in Rolled

Tungsten

S. Weygand 278

Session mec Fl

Self-multiplication of Dislocation under High Strain Rate

Deformation

D. Xu 279

Session mec P

A Calculation Approach Considering the Shape and ArrangementEffects of the Spherical Inhomogenity on the Elastic Constants

5. Yilmaz 280

Session mec P

Modeling the transition from toughening to embrittlement by grainboundaries in tungsten

X.Zeng 282

Session mec P

Chemomechanics ofNanoparticle Uptake by Living Cells

S, Zhang 283

XXII

Twist grain boundary migration by molecular-dynamics simulation

J.Zhou 284

Session mec P

Nanomechanics ofPlasticity in Ultra-Strength Materials

T.Zhu 285

Session mec C2

Continuum model for the long-range elastic interaction on stepped

epitaxial surfaces in 2+1 dimensions

X.Zhu 286

Session mec P

Multi-scale simulations of solidifying foams.

G.Zikos 287

Session mecmod i

2D and 3D Stress Fields Analysis Based on Direct Mapping ofthe

Dual-Scale Porous Network of Plasma-Sprayed Tungsten

A.Zivelonghi 281)

Session mec P

The mechanism ofplastic deformation localization in metals

L. Zuev 289

Session mec P

XXIII

Symposium

Statistical Approaches

Complexity in materials deformation

M.Alava 295

Session stat G

Damage and dissipation mechanisms in the dynamic fracture of

brittle amorphous materials: Velocity driven transition from

nominally brittle to quasi-brittleD. Bonamy 296

Session statK

Stress Corrosion Fracture ofSilicate Glasses: How Far Can Water

Penetrate?

E. Bouchaud 297

Session statK

Morphological aspects and deterministic reconstruction of

dynamical fracture surfaces in brittle materials

D.Dalmas 298

Session statK

Statistics of Internal Stress of Dynamical Dislocation Ensembles

J.Deng 299

Session statL

Intermittent Flow in Microcrystal Plasticity

D.Dimiduk 300

Session statH

On the role of short-range vs. long-range spatial correlations in

dislocation patterningC. Fressengeas 301

Session stat I

Accurate description of elastic properties ofrandom alloys with

minimum supercell sizes

M.Friak 302

Session stat P

Statistical properties ofthe plastic response of submicron size

specimen

1. Groma 303

Session stat I

Toward a continuum theory of dislocations

/. Groma 304

Session stat P

XXIV

Slip avalanches in a fiber bundle model

F. Kun 306

Session stat G

Dynamical correlation near dislocation jammingL. Laurson 307

Session stat!

Statistical Distributions of Stresses within Plastically Deformed

Copper: Models, Simulations and Microbeam X-ray Measurements

L. Levine 308

Session stat L

A vortex crystal that flows like a liquid: Grain-boundary scars in

flat geometry

M.C.Miguel 309

Session statG

Statistical Modeling of Elastic Strain, Lattice Rotation and

Dislocation Density Tensor in FCC Crystals

M.Mohamed 310

Session stat L

Yield and scale-invariance in plastic flow ofsub-microscale

crystalline materials

P. Moretti 314

Session stat H

Fracture of disordered fuse networks with quenched plasticity

P.Nukala 315

Session stat K

Latest advances in the development of the Adaptive Resolution

Scheme

S.Poblete 316

Session stat P

From an atomistic to a path integral representation of molecules in

adaptive simulation

A. Poma 317

Session statM

A three-dimensional Continuum Theory of Dislocations - Modellingand Application to a Composite

S.Sandfeld 311)

Sessionstat L

XXV

Micro-structure Evolution under torsional loading in SingleCrystals: a Comparative Study of Discrete and Continuous

Dislocation Simulations

S.Sandfeld 320

Session stat P

Ordering Icosahedral Network System in Relaxation Process of

Amorphous Metals

Y.Shibutani 321

Session stat M

Effective Coefficients of Quasi-Stationary Maxwell's Equations with

Multiscale Isotropic Random Conductivity

O.SoboIeva 328

Session stat M

Coupled continuum theory of dislocations and solute atoms

F.Szekely 332

Session stat L

A scaling theory for size effects and strain bursts in microplasticity

S.Zapperi 333

Session stat II

XXVI

Symposium

Microstructure Modelling

Computing the phase diagram of the FeCr binary alloy by path-sampling simulation

G.Adjanor 337

Session modLZ

Computational Modeling of the Sintering Process in Thermal

Barrier Coating Systems

K.Ahmed 338

Session mod 11

Atomic Mechanisms of Structural and SuperstructuralTransformations in CuAul AlloyA. Potekaev 342

Session mod P

The Effects of Thermoactivated Atomic Reconstruction Near Planar

Defects in the Ordered Superstructures L12 and L10

A. Potekaev 346

Session mod P

The Peculiarities of Structural Reconstruction of Nanofibers of L12

Superstructure Alloys Containing Long-Periodic APB in the Process

of High-Velocity Tension Deformation

A. Potekaev 347

Session mod P

Influence of oxygen on the fracture of tungsten

/. Almanstbtter 351

Session mod P

Efficiency study of metal foams for heat storage and heat exchange

A. August 355

Session mod P

Dynamics ofDiffusion-controlled Dislocation Loop Coarsening in

FCC CrystalsB. Bako 359

Session mod C

Multiscale analysis of deformation and fracture in coated material

under dynamic loading. Numerical simulation

R.Balokhonov 360

Session mod P

XXVII

Abnormal grain growth in electrical steels: a thorough simulation

studyL. Barrales-Mora 364

Session mudA2

Numerical Determination of Effective Material Properties of Porous

media

J.Becker 365

Session mod 12

Strengthening and formation nano-composites in diamond-like

amorphous carbon

A. Belov 369

Session mod Bl

Level Set framework for the numerical modelling of

microstructural evolutions in metals

M. Bernacki 370

Evaluation of Texture Models for Deformation and

Recrystallization Applied to AA6016

C Bollmann 372

Session mod D

The interaction ofscrew and edge dislocations with Cr precipitatesin FeCr alloy: An atomistic study

G. Bonny 376

Session mod Bl

Stress Intensity Factors for Cracks in Pore Chanels Structures

A. Borovik 377

Session mod P

Comparison of two Recrystallization Models within a TPM-

Framework for Sheet Production

T. Briiggemann 378

Session mod P

Coupled Crystal Plasticity-Phase Field Formulation to Describe the

Microstructural Evolution in Polycrystalline Aggregates DuringThermal RecrystalisationE. Busso 379

Session mod B2

Dislocation Junction formation and strength in hep metals

L. Capolungo 380

Session mod F

Multiscale modelling of magnetisation structures and dynamicsK. Chantrell 381

XXVIII

Formation and evolution of dislocation wall structures: Grain

boundaries, cell walls, and self-similarityW.Choi 382

Session mod 12

Morphologies during Nucleation in Al-Si binary alloys and Growth

in Ternary Eutectic Systems

A. Choudhury 383

Session mod P

Investigation and modeling of the material behavior due to

evolving dislocation microstructures in fee and bec metals

T. Clausmeyer 384

Session mod 12

Atomistic kinetic Monte Carlo simulation of Iron Chromium phasedecomposition parameterised on ab initio calculations

D. Costa 388

Session mod LI

Temporal Coarse Graining in Dislocation Dynamics

J.Deng 389

Session mod C

Porous Media Microstructure Reconstruction Using Pixel-based

and Object-based Simulated Annealing - Comparison with Other

Reconstruction Methods

A. Diogenes 393

Session mod P

Optimizing of mechanical properties of nanometals

R.Dobosz 396

Session mod Kl

Decohesion and buckling ofthin films on substrates: a molecular

dynamics approachJ.Durinck 397

Session mod Bl

Atomistic study of grain size effect on elastic moduli in

nanocrystalline tungsten

J.Durinck 398

Session modAl

Calculation of the Peierls stress from atomistic simulations for bec

tungsten: screw vs. edge dislocations

B. Eberhard 399

Session modAl

XXIX

Validation of phenomenological and dislocation-based constitutive

laws for crystal plasticity of hexagonal Ti

P.Eisenlohr 403

Session mod K2

Response of a 111 Asymmetric Tilt Grain Boundary in Copper to an

Applied Shear Stress at Finite Temperatures

S.Fensin 404

Session mod H

Multiscale modeling oftexture and plastic anisotropy in a cup

drawing process

/. Gawad 405

Session mod K2

Strain gradient crystal plasticity for miniaturization and

microstructures with interfaces

M. Geevs 406

Session mod K2

Modelling the effect of the stress field of dislocations on carbon

diffusion in BCC iron

R. Gomes de Aguiar Veiga 407

Session mod 12

Numerical Analysis of the Indentation Size Effect Using a Strain

Gradient Crystal Plasticity Model

D. Gonzalez 408

Session mecmod M

Simulation of diffusion processes in yttria tetragonal zirconia

polycrystalsR.L. Gonzalez-Romero 412

Session mod P

Growth and melting kinetics in NiZr alloy: linking phase-field

modeling to molecular dynamics simulations

M. Guerdane 413

Session mod M

Predicting the Flow Stress Variation of 304 Stainless Steel duringHot Deformation Considering Grain Size Effect

M.H.Parsa 417

Session mod P

Atomistic calculations ofthe elastic properties of Cu/Cu-oxide

planar interfaces

A. Hallil 421

Session mod H

XXX

Analytic Bond-Order Potentials for Modelling Topologically Close-

Packed Phases in Transition Metals

T. Hammerschmidt

Session mod II

Dislocation Density Vector Representation of Dislocation DynamicsSimulations

C. Hartley

Session mod P

Cr segregation at tilt grain boundaries in Fe-Cr alloys modeled at

atomic scale level

X. He

Session mod P

Effects ofTilt Grain Boundary Property on Grain Growth usingMulti-Phase-Field Model

T. Hirouchi

Session mod B2

Modeling of Micromechanical Deformation Systems ofMagnesiumbased on Incremental Energy Minimization

M. Homayonifar

Session mod 12

Modeling mechanical behavior of geomaterials by the extended

finite-element method

D. Hoxlw

Session mod C

The solubility ofcarbon in bcc iron under volumetric strain:

comparison of DFT and semi-empirical methods

E. Hristova

Session mod Kl

Modeling the evolution ofsubgrain structure during recovery and

creep by discrete dislocation dynamics

P.D. IspAnovitySession mod P

Efficient calculation of long range magnetic interaction fields in a

phase-field model for MSM alloys

M.Jainta

Session mod G

Numerical study of convection-induced peritectic macro-

segregation effect at the directional counter-gravity solidification

of Ti-46Al-8Nb intermetallic alloy

A. KartavykhSession mod P

XXXI

Microstructure formation and hysteresis in shape memory alloys

O. Kastner 446

Session mod P

Application of crystal plasticity to modeling the deformation

behavior ofsheet metal mesocrystalsB. Khisemann 447

Session mod F

Signed dislocation densities and their spatial gradients as basis for

a non-local crystal plasticity model

CKords 451

Session mod P

A Multi-scale Model of Martensite Transformation Plasticity in

Metastable Austenitic Steels

V. Kouznetsova 452

Session mod F

Modelling of cold rolling texture formation in ferritic-austenitic

steel using self-consistent viscoplastic model and finite element

method

M. Kowalski 453

Session mod P

Microstructure Modeling on the Basis ofthe Phase-Field Method

T. Koyama 457

Session mod E

Modelling the microstructure evolution ofa ferritic hot work tool

steel during short-term creep

F. Krumphals 458

Session mod P

Dynamics and Kinetics of Dislocations in Metals under Dynamic

LoadingA. Kuksin 462

Session mod P

Molecular Dynamics Simulation: A Powerful Tool for EngineeringCondensed Matter

T. Koddermann 463

Session mod P

Calculation of Solid-Liquid Interfacial Free Energies from Atomistic

Computer Simulation

B. Laird 464

Session mod H

XXXII

Plumber's Wonderland Found on Graphene

J.Li 468

Session mod M

A molecular dynamics simulation of the strength ofcementite Fe3C

and aFe/Fe3C pearlitic lamellae

A. luque 469

Session mod Al

Grain-Boundary Shear-Coupled Migration Affected ByIntergranular Nanocracks

A. Luque 473

Session mod H

Simulation ofthe Deformation and Failure Behavior of Bronze

Particle Filled PTFE CompoundsZ. Major 477

Session mod P

Laue diffraction spots obtained from 3D dislocation dynamic

simulations

J. Martinez Garcia 481

Session modC

Reconstruction of dislocations in interface layer Cu-A1203

M. Mazdziarz 482

Session mod H

Grain boundary energies for cubic-Zr02 bicrystals

Melendez 486

Session mod P

Atomic-discrete simulation ofcrystal state ofalloys ofa complexchemical composition

M.A. Baranov 487

Session mod L2

Comparative study of fatigue crack behavior in experimental and

computational methods

S. Miyazaki 491

Session mecmod M

Modelling the kinetics of annealing - a case offreestyle racing

V.Mohles 495

Session madA2

Modelling of the Microstructure of Sintered Ceramics for Finite

Element Simulations of their Electrical Properties

T.MuIler 496

Session mod D

XXXIII

Simulation of Yielding Behavior in Polycrystalline Materials by the

X-FEM

Y.Nakasone 497

Session mod P

Computationally driven design ofinnovative cement-based

materials - a multiscale approach on calcium leachingC. Neuen 498

Session mod L2

The Excitation of Oscillation Modes Localized on an Interstitial

Atom in 2-D Crystal

N. N. Medvedev 499

Session mod P

Atomic-Scale Study ofNanoindentation in Iron and Copper

Y. Osetskiy 503

Session mod Al

Continuum theory of dislocations: finite element simulations of

microstructure evolution during micro indentation

G.Po 504

Session mod F

Atomically-Constrained Network Dislocation Dynamics

G.Po 505

Session mod C

Status of atomic-level simulations of solid phase epitaxialrecrystallization of amorphous Si

M.Posselt 509

Session mod M

Multiphysics multiscale effects in two laterally coupled AIN/GaNquantum dots with wetting layer

S.Prabhakar 510

Session mod E

Modeling of Ti-6A1-4CVAlloy by Artificial Neural Networks

N.S.Reddy 512

Session mod P

Multiscale Modeling of Microstructure and Microstructural

Evolution

A. Rollett 514

Session mod 11

Multiscale Simulation of Deformation Processes in Welded Steel

Specimens

V, Romanova 523

XXXIV

Multi phase cellular automaton simulation of the heat treatment of

dual phase steel

F. Roters 527

Session mod M

Hybrid Simulation between Microscopic and Macroscopic Particle

Methods: Application to Deformation and Fracture of Solid Material

K. Saitoh 528

Session mod Bl

Molecular Dynamic Simulation of Crack Tip Propagation in Single

Crystal FCC Metals Under Uniaxial Tension

A.H. Salahshoor 529

Session mod P

Atomistic Simulation of Solid-Solid Phase Transformations In Fe

Nanowires Using Molecular Dynamics

A.H. Salahshoor 530

Session mod P

Transformation Induced Plasticity Modelling Based on

Micromechanical ApproachesB. Schmaling 532

Session mod K2

Atomistic simulation of xenon crystal growth via low-temperatureatom beam deposition (LT-ABD)

J.C. Schoen 536

Session mod P

Modeling Microstructure and Texture Evolution during

Recrystallization considering Precipitation Effects

C. Schafer, 540

Session mod B2

Homogenized Elasticity of Martensitic Microstructures

H. Seiner 5<1 (i

Session mod P

Grain growth modelling: a direct comparison ofvertex model with

phase-field model results

M.Selzer 550

Session mod B2

Designing Lighter Ti Alloys using First-principles Computational

ApproachD. Shlh 551

Session mod 11

XXXV

Comparison ofCellular Automata and Phase Field Methods for

Modeling ofAnnealing

B.Singh 552

Session modA2

Modeling and experimental investigation of microstructure,residual stresses and monotonic deformation behavior of

aluminum matrix compositesM. Smaga 556

Session mod 12

Influence ofplastic effects on the kinetics ofphase transitions

R.Spatschek S57

Session

Atomistic Simulation of Laser Ablation of Gold

S.Starikov 558

Session mod LI

Influence of mechanical stresses on grain growth mechanisms in

nanocrystalline materials

l.Steinbach 562

Session mod B2

Comparing grain growth experiments and simulations of SrTi03

specimen in three dimensions

M.Syha 563

Session mod A2

Three dimensional Reconstruction ofPEFC Catalyst Layers

£ Thiele 564

Session mod P

Relaxed grain cluster (RGC) scheme polycrystallinehomogenizationD. Tjahjanto 568

Session mod P

Ab initio modeling to improve oxygen tolerance of Ti alloysD. Trinkle 569

Session mod II

First-principles calculation of dislocation/solute interactions and

modeling of strength in Mg

D. Trinkle 570

Session mod Kl

Fe-Cr alloys by first-principle calculations and synchrotron x-raymeasurements.

A Uldiy 571

XXXVI

Kinetics of Al-Au Wirebonds: Phenomenological Model and First-

Principles Investigation

CM. Ulrich 572

Session mod M

Atomistic Models for Variable Oxidation States

5. Valone 573

Session mod 11

Multiscale Description of the Domain Wall Motion

E.Y. Vedmedenko S74

Session mod G

Multipolar Approach for Large-Scale Simulations of MagneticArrays

E.Y. Vedmedenko 575

Session mod G

Phase-field modeling of the columnar-to-equiaxed transition in

AlSi7 alloy solidification

A. Viardin 576

Session mod E

3D atomistic modeling ofquasi-brittle microcrack propagation in

alpha-iron

P. Vladimirov 577

Session mod Al

Sub grain formation in plastically deformed microstructures in the

combined simulation of rolling and annealing for static

recrystallization with the phase-field method

A. Vondrous 570

Session mod P

Effect of impurities on structural, cohesive, and magneticproperties of grain boundaries in a-Fe

E. Wachowicz 582

Session mod Kl

Formation of Stacking-Fault Tetrahedra in Selected Metals and in

TiAl by Annihilation of Edge Dislocations

H. Wang 583

Session mod Bl

Multiscale simulations of thermal stability of nanocrystalline iron

T. Wejrzanowski 587

Session mod D

xxxvri

An integrated approach for cellular materials: Phase-field

modelling of foam evolution and processing

F. Wendler 588

Session mod E

Simulation ofabnormal grain growth in two and three dimensional

grain structures

D. Weygand 589

Session mod D

Multiscale simulations of atomic ordering in nano-layered FePt

/. Wrobel 590

Session mod 11

The Molecular dynamics simulation on the Evolution of

Deformation-Induced Nano-Crystallizaion in Metallic Glasses

N.Xianggui 591

Session mod P

Two-dimensional Real-valued Cellular Automata and Applicationsin Micro-structure Modelling

X.Xu 592

Session mod P

Crystal plasticity modeling and experiments to improve the

micromechanical understanding of single crystal y-TiAl and y-TiAlbased microstructures

CZambaldi 596

Session mod F

Study of eclecronic structure and conductivity ofliquid metallic

sodium under high pressure and temperature

P. Zhilyaev 597

Session mod P

XXXVIII

Symposium

Biological & Soft Materials

A 3D multiscale modelling ofcortical bone structure, using the

inverse identification method: Microfibril scale studyA. Barkaoui 601

Session bio P

The role ofmembrane viscosity in the dynamics offluid

membranes

M. Arroyo 602

Session bio D

Atomistic simulations at the interface between titanium surfaces

and the physiological environment

L. Colombi Ciacchi 603

Session bio F

Deriving fully dynamic coarse-grained models from Molecular

Dynamics

P. Espanol 604

Session bio A

Arthropod cuticle: a biological multi-functional composite used as

template for nano-to-macro-scale hierarchical modelingM. Friak 605

Session bio F

A New Approach to Modeling Biological Tissue at the Mesoscale:

Shockwave-Induced Rupture in Cell Structures

G. Ganzenmiiller 606

Session bio E

Formation and structure of lipid microdomains: Roles of

thermodynamics, non-equilibrium processes, and hydrodynamics

M.Haataja 607

Session bio D

Hemodynamics at the Mesoscale: a Coarse-Grained Lattice

Boltzmann-Molecular Dynamics Approach

J.Harting 60')

Session bio F

Towards molecularly derived constitutive equations for complexfluids via systematic coarse-graining procedure

P.Ilg 613

Session bio A

XXXIX

Adaptive Resolution Simulations: Towards Open Systems Molecular

Dynamics Simulations for Soft Matter

K.Kremer 617

Session bio A

Formation, structure and properties of amorphous carbon char

from polymer materials in extreme atmospheric reentyenvironments

/ Lawson 618

Session bio P

Simulating DNA nanostructures with a coarse-grained model

A. Louis 619

Session bio B

Self-Assembly of Charged Colloids and Viruses

E. Luijten 620

Session bin B

Prediction of Mechanical Response of Aligned Silver Nano-

Composites Using Hybrid Molecular Dynamics-Finite Element

Modeling

B. Mortazavi 621

Session hio P

Molecular-dynamics simulations ofoxidation effects on propertiesofpolystyrene surfaces

A. Muntean 623

Session bio F

Application of Polymeric Fluid Particle Simulation to EntangledPolymer Melts

T. Murashima 627

Session bio C

Multiscale approach for bone remodeling simulation based on

finite element and neural network computationR.Harnbli 631

Session biomec 02

Force generation by cells during expansion and retraction

U.Schwarz 635

Session bio E

Percolation in Polymer-Solvent SystemsA.Sikorski 636

Session bio P

Soft Biological Matter: Function through Structure.

C. Storm 637

XL

Simulating membrane defects and lipid flip-flopP. Tieleman 647

Session bio D

A combined Navier-Stokes-Cahn-Hilliard-Phase-Field-Crystal

approach to model bicontinuous interfacially jammed emulsions

A Voigt 657

Session bio F

Systematic solvent-free coarse-graining for quantitative

phospholipid bilayer simulations

Z. Wang 658

Session bio C

Multiscale Simulation for polymer melt flows in parallel platesS. Yasuda 659

Session bio C

A two-dimensional particle-based fluid membrane model: toward

the highest level of coarse-graining

S.Zhang 663

Session bio C

XLI

Symposium

Radiation Effects

PERFORM 60 - Prediction of the Effects of Radiation FOr Reactor

pressure vessel and in-vessel Materials using multi-scale modelling- 60 years foreseen plant lifetime

A. Al Mazouzi 667

Session rad P

Thermodynamics of nanoclusters in bcc-Fe containing copper,

nickel and vacancies

AT. Al-Motasem 668

Session rad E

In Situ TEM Study of Dynamic Behaviors of Nanoscale Defects:

Similarities and Differences between Experiments and Simulations

K. Arakawa 669

Session rad D

Diffusion studies on the A13U ordered compound applying Artificial

Intelligence tools

N. Barrios 670

Session rad P

Phase Stability of Metallic Nuclear Fuels: a Multi-scale Coupling of

Phase-field Modeling with CALPHAD and First-Principles

J, Belak 671

Session rad I

Kinetic lattice Monte Carlo simulations ofsolute atom cluster

formations based on ab initio calculations

K. Betsuyaku 672

Session rad P

Mobility of self-interstitial defects and small dislocation loops in

Fe-Cu-Ni alloys: model alloy for RPV steels

G. Bonny 673

Session rad is

On the atomic-scale design ofmetal-metal heterointerfaces for

radiation resistance

M. Demkowicz 674

Session rad C

Modeling of helium bubble growth in neutron irradiated boron

doped RAFM steels

CDethloff. 67S

Session rad L

XLII

The early evolution ofdamage in the Fe-Cr system

D. Diaz 679

Session rad K

Effect of P and C in model dilute Fe alloys under irradiation byatomic kinetic Monte Carlo

C. Domain 680

Session rod K

Coupled Microstructure and Microchemical Evolution in Irradiated

AlloysS. Dubey 681

Session rod I

A stochastic algorithm for simulating real-time dynamics of

interacting nano-defects in irradiated bcc metals

S. Dudarev 685

Session rad F

Screw dislocations in bcc transition metals: The Peierls barrier

problem and interatomic potentials

M. Gilbert 695

Session radI

Theory and Numerical Simulation ofDefect and Microstructure

Dynamics in Irradiated Oxides

T. Hochrainer 699

Session rad P

Radiation effects in nanoparticles

T.Jarvi 700

Session radG

Quantum Dynamics Study of Hydrogen Diffusion in Iron with

Lattice Defects

H. Kimizuka 701

Session rad H

Effect of external deformation on stability and migration propertiesof point defects in bcc iron

N.Kioussis 702

Session rad E

Cluster Expansion Model for Migration Energies and Vacancy-Mediated Diffusion in Fe-Cr AlloysM. Lavrentiev 70S

Session rad K

XLIII

The Origin ofCritical Slowing Down in Ferromagnetic Iron near the

Curie Temperature

P.W. Ma 707

Session rad F

Stochastic analysis of thermally activated dislocation processes

simulated by Molecular dynamics

G.Monnet 711

Session rad M

Coordinated Climb ofthe Dislocation Network under Irradiation

D.Mordehai 712

Session rad M

Damage Rate Dependence ofVoid Nucleation inW

K.Morishita 713

Session rad H

Kinetic Monte Carlo simulation of irradiation damage accumulation

with the elastic interaction between S1A loops and dislocations

K. Nakashima 714

Session rad F

From point defect jumps to diffusion models of irradiated alloys

M.Nastar 715

Session rad K

Hydrogen trapping into a single vacancy in tungsten

K. Ohsawa 716

Session rad H

Ab initio study ofpoint defect dynamics: defect clusters and

threshold displacement energies in bccFe

P. Olsson 717

Session rad E

Atomic-scale Modelling ofDislocation-Obstacle Interactions in

Irradiated Metals

Y. Osetskiy 718

Session rad M

Simulation Studies ofDiffusion Behavior in Al/U interfaces

M.I. Pascuet 719

Session rad G

Phase Field Modeling of Void Swelling in Irradiated Metals

5. Rokkam 723

Session rad L

XLIV

Stress Effects in Defect and Microstructure Evolution under

Irradiation

S. Rokkam 727

Session rad P

Elastic Representation of Radiation-Induced Defects with Force

Multipoles

D.Seif 728

Session rad L

Stochastic effects on microstructure nucleation under cascade-

damage irradiation

A. Semenov 732

Session rad H

Structure of Self-Interstitial Atom Clusters in Iron and Copper: A

Hybrid Ab-initio Contiuum Determination

A. Takahashi 733

Session radE

Influence of lattice vibrations on the nucleation free energy of

copper-vacancy clusters in bcc-Fe

M. Talati 737

Session rad P

Atomistic simulations of solid solution hardening in Fe-Cr alloys

D. Terentyev 738

Session rad P

Interaction of Carbon with vacancy and interstitial clusters in a-Fe:

an atomistic study

D. Terentyev 739

Session rad D

Multiscale Modeling of Materials Response to Irradiation

M. Tonks 740

Atomistic simulations of strain localization in irradiated

polycrystalline metals

T. Tsuru 741

Session rad M

Radiation Damage Production and Evolution near Grain

Boundaries in Cu

B. P. Uberuaga 742

Session rad G

Multiscale study ofsmall self-interstitial clusters in beryllium

P. Vladimirov 743

Session rad D

XLV

Formation of self-interstitial atom clusters in cubic silicon carbide

during irradiation

Y. Walanabe 747

Session rod I

Magnetic Effect on Vacancy Diffusion in BCC Iron

T.H. Wen 7S1

Session rad F

Multi-scale Modeling of Nuclear Fuel

D. Wolf. 7S5

Session rail I

Grain boundary configurations and thermodynamic equilibrium

state of low Cr Fe-Cr alloys studied ab initio and by MetropolisMonte Carlo simulations

EZhurkin 756

Session rail G

XLVI

Symposium

Multifunctional Materials

Low-voltage, high-mobility transparent oxide transistors fabricated

by spray coating

G. Adamopoulos 763

Session mult I

Martensitic transformation and thermoelasticity in copper based

shape memory alloys

O.Acliguzel 764

Session mult A

Ab-initio thermodynamic calculations of substitutional impuritiesat planar defects in Aluminum

J.Albina 768

Session mult K

Creep in ferroelectric ceramics: mechanisms and modelingA. Belov 769

Session mult B

Performances of a Multifunctional Hollow Sphere-based Foam for

Applications at High Temperature

C. Davoine 770

Session mult B

Finite size effects in oxide nanoparticles: On the origin of lattice

expansion and contraction

M.Diehm 771

Session mult F

Multiscale Material Modelling for Li-Ion Batteries

T.Eckl 772

Session multK

Multifunctional oxides - The influence of defects on the ferroic

properties

S. Gemming 773

Session mult I

First Principles Determination ofPhase Transitions in MagneticShape Memory Alloys

T. Hickel 774

Session mult A

Interface investigations ofTiN with Si3N4, Si and Ti overlayers

using AR-XPS

D.Jaeger 775

Session multE

XLVII

Electronic structure and transport properties oftransition-

metaI/SrTi03(100) heterojunctions

E.M. Kalivoda 777

Session mult D

A Bond-Order Potential for Silicon Carbide

P. Kamenski 781

Session mult E

Anomalous Spin Transport in Magnetic Tunnel Junctions and

Graphene NanopatchesN.Kioussis 782

Session mult D

Modeling materials with optimized transport propertiesP.Kratzer 783

Session mult K

Micromechanical modeling of ferroelectric bulk materials in the

context of a multiscale simulation chain

L. Kunz 793

Session multH

Ab-initio study of Cu and Fe doping in the lead-free ferroelectric

perovskite potassium sodium niobate

S.Kdrbe! 794

Session mult C

Tight Binding Models from LCAO

G. Madsen 795

Session mult F

Comparison ofthe Deformation Behavior of Digital Materials usingFull-field Strain Analysis and Micromechanical Modeling

Z. Major 796

Session mult B

Development and application of tight-binding potentials for Ti-C

and Ti-N systems

Eft. Margine 800

Session multE

First-principles study of ferroelectric lead zirconate titanate for

development of a multi-scale simulation chain

P. Marton 801

Session multH

Multiscale Modeling of Structure and Electronic Transport in

Multifunctional Materials

R. Maul 802

XLVin

Tight-binding modelling ofiron and steel

E.McEniry 803

Session mult F

From DFT to Tight-Binding by Utilizing an Optimized Minimal Basis

B.Meyer 804

Session mult E

Bond-order potentials for transition metals and their compoundsM. Mrovec 805

Session mult F

Interaction ofH with vacancies in iron and steels: The combination

ofatomistic, thermodynamic and elastic effects

R. Nazarov 806

Session mult A

Engineering Domain Switching Dynamics in Ferroelectrics via

Electric Field Control - Investigation using 3D Phase Field Modeling

N.Ng 807

Session multB

Thermodynamics Modelling ofPlasticity: Relating MacroscopicBehaviour to Atomistics via Crystal Defects Control

P. Rivera Diaz dei Castillo 808

Session multA

On the Multiscale Modeling ofElectromechanically CoupledMaterials

J. Schroder 809

Session mult C

Using Density Functional Theory to Design New Materials. From

Nanoelectronics to the Origin of the Universe

N.Spaldin 818

Session mult C

Towards ab initio Device Design

M. van Schilfgaarde 819

Session multD

Micromechanical modeling of ferroelectric thin films within a

multiscale simulation chain

O. Vedmedenko 820

Session mult H

Phase field modeling for ferroelectric materials in the context of a

multiscale simulation chain

B. Voelker 821

Session multH

XLIX

Switching mechanisms and scaling potential of bipolar redox-based

memristive devices

R. Waser

Session mult 1

L

Symposium

Tribology

Low Friction Mechanisms of Solid Lubrication Film Formed by In-

situ Tribo-coatingK. Adachi 825

Session tribo P

Super-low Friction of Carbon-based Coatings in Inert Gas

K. Adachi B26

Session tribo D

Influence ofa sliding velocity dependent friction law on the coupledeffect offriction and surface roughness on shallow sphericalnanoindentation

P.Berke 827

Session tribo D

The influence of particle shape on granular lubrication

C.Bierwisch 831

Session tribo F

Compressible kinematic modeling of granular flow

C, Bierwisch ,832

Session tribo P

From atomic membranes to molecular adsorbates: How interfacial

atomic structure influences nanotribology in carbon-based systems

R.W. Carpick 833

Session tribo K

Interface Friction in Carbon-Nanotube/Diamond Nanocomposites

W. Curtin 834

Session tribo G

In-Situ Observation of Metallic TribosystemsM. Dienwiebel 835

Session tribo C

Tribology of Diamond-Like Carbon coatings:multi-scale and multi-

physical processes

/. Fontaine 836

Session tribo H

Making and breaking ofatomic bonds in tribocontacts

P. Gumbsch 837

Session tribo I

LI

Smooth particle hydrodynamics for tribological applications

A. Haug 838

Session tribo P

Measuring the glass-transition temperature in thin atactic

polystyrene films: molecular dynamics approachD. Hudzinskyy 839

Session tribo P

Multiscale Computations - three examples in nanomechanics

S. lm 843

Session tribo C

Atomistic Investigation ofAsperity Contact: A study ofTwo

Configurations

Y.Jeng 844

Session tribo A

Dynamic Green's function approach for solid friction and contact-

size effect

S. Kajita 845

Session tribo D

Molecular dynamics simulations of microstructural evolution

during sliding interactions

5. Karthikeyan 846

Session tribo B

Is shear induced dispersion of carbon nanotubes in aluminum

matrices feasible?

A. Klemenz 847

Session tribo P

Quantum Chemical Molecular Dynamics Simulation on

Tribochemical Reaction Dynamics of Diamond-Like Carbon

M. Kubo 848

Session tribo H

Oxygen-induced degradation of carbynoid structures on carbon

surfaces: a DFT study

G. Moras 849

Session tribo F

Modeling of self-sharpening knifes using the Discrete Element

Method

N. Molders 850

Session tribo I

LII

From electronic DFT to continuum mechanics descriptions of

sliding contacts

M. Milser 851

Session tribo F

A study ofchemical mechanical polishing on Ce02 nanocrystalsbased on classical and tight-binding quantum chemical molecular

dynamics simulations

N. Ozawa 852

Session tribo P

Atomistic insights into the running-in, lubrication, and failure of

hydrogenated diamond-like carbon coatings

L. Pastewka 853

Session tribo H

Molecular dynamics simulation ofgold solid film lubrication

L. Pastewka,

854

Session tribo P

Describing bond-breaking processes by reactive potentials:Importance ofan environment-dependent interaction range

L. Pastewka 855

Session tribo G

Large-scale molecular-dynamics simulations of the tribology of

nanoscale metallic asperities

]. Peguiron 856

Session tribo C

Heat transfer between elastic solids with randomly rough surfaces

B. Persson 857

Session tribo A

Nanotribology oflubricated carbon-based nanocoatingsM.Posseh 858

Session tribo P

Onset of frictional slip by domain nucleation in adsorbed layers

M.CRighi 859

Session tribo D

Surface chemistry and nanotribological properties of diamond

surfaces

M.CRighi 860

Session tribo F

Connecting atomistic and continuum models of contact area,

stiffness and friction in single and multi-asperity contacts

M.Robbins 861

Lin

Nanotribological Studies on Carbonic Interfaces Formed by

Graphene, Fullerene and Carbon Nanotube

N.Sasaki 862

Session Cribu G

Superlubricity ofC60 and C70 BearingsN.Sasaki 863

Session tribo P

Trends of Micro-scale Simulations in Tribology in Japan

N.Sasaki 864

Session tribo E

Nanoscale Wear in Materials Tribology

W.G.Sawyer 871

Session tribo I

Multiscale Aspects of Tribology

M. Scherge 872

Session tribo B

Tribology at the Nanoscale: Insights from Atomistic Simulations

S. Sinnott 873

Session tribo E

Atomistic Simulations of Tribology at Sliding MoS2 Surfaces

S. Sinnott 874

Session tribo P

Polymer Brushes and Lubrication

JV. Spencer 875

Session tribo E

Wear of Nanocrystalline Ceramics by Atomistic Simulations

I.Szlufarska 876

Session tribo K

Two-scale approach to the diffuse scattering ofvisible light from

rough surfaces

A. Vernes 877

Session tribo P

Multiresolution FEM-BEM contact mechanics

A. Vernes 878

Session tribo P

LIV