Genomic Materials Design: From CALPHAD to Flight · for Global Competitiveness June 2011...
Transcript of Genomic Materials Design: From CALPHAD to Flight · for Global Competitiveness June 2011...
Genomic Materials Design:From CALPHAD to Flight
G.B. Olson1,2 & Jason Sebastian2
1.Northwestern University
2.QuesTek Innovations LLC
Evanston, Illinois
Materials Genome Initiative
for Global Competitiveness
June 2011
Fundamental
databases and
tools enabling
reduction of the
10-20 year
materials
creation and
deployment
cycle by 50% or
more.
National Science and Technology Council (NSTC)/ Office of Science and Technology Policy (OSTP)
First Flight: QuesTek Ferrium S53® T-38 main landing gear piston
December 17, 2010
Material approval: November 2009Component approval: August 2010Component installation: November 2010First flight: December 2010
2000
2000sDFT Integration
1990sDICTRAPandatThermotech
Materials Genome
1956Kaufman & Cohen
1973CALPHAD
Gen I
1979-84Thermo-CalcSGTE
Computational Materials Design
1985SRGSystems Approach
1989NASAlloy
1997Ferrium C61™
PrecipiCalc®
Integrated Computational Materials Engineering
2000Ferrium S53®
2004Ferrium C64™
2007Ferrium M54™
2001 DARPAAIM
2005 ONR/DARPA D3D
Gen II Gen III
2011MaterialsGenomeInitiative
ConcurrentEngineeredSystems
Ni-base AlloysFerrous AlloysAl-base AlloysRefractories
SMAs Cu-base Alloys
AlloysPolymersCeramicsComposites
2004 NMABAcceleratingTechnology Transition
2008 NMABICME
2011OSTP
2003 FordVAC
1950 1970 1980 1990 2010
Materials Genome Timeline
System chart
Hierarchy of Design Models
Example: Design Integration with CMD
Matrix + Strengthening Dispersion Design
Grain Pinning Dispersion Design
Ferrium C61 AMS6517 Ferrium S53 Stainless AMS5922
CyberSteels to Market
A10
3nm
Ferrium M54 AMS6516Ferrium C64 AMS6509
T45
n=701n=129
Pro
babili
ty (
We
ibull
scale
) Sim Sim
Sim+15
Sim+15
620°C20°C
Yield Strength, ksi
Milanese Loop Alloy
High Strength 18K Gold
Anodizable 7000 Aluminum
-Custom Magnetic Stainless Steel
-2X harder
-60% stronger Al
-30% lighter than 316L
Apple watch-Announced September 2014
Baseline: 316L Stainless
Steel
-Cold-forged to 40% harder
-Special purity mirror finish
MGI: From Ferrium Ridge to Silicon Valley
13
Standard V-model for Systems Development Cycle Total Concurrency
SYSTEM IMPLEMENTATION
Time
Center for Hierarchical Materials Design
• 10 yr $60M ($50M NIST + $10M cost match)
• Chicago Regional (Voorhees & Olson,NU/ dePablo,UC Co-Directors)
• Methods, tools and databases supporting MGI; metals and polymers
HT Aluminum for AM
QTSX 1Re IGT SX Ni Superalloy-Processability & Performance
27
28
29
30
31
32
33
L-M
Par
amet
er [
T(2
0+l
og(
t))/
10
00
]
L-M Parameter at 150MPa
1%
Re3%
Re
3%
Re
6%
Re
6.4% Re
5% Ru
0%
Re
0
0.005
0.01
0.015
0.02
0.025
0.03
Liquid density difference at 20% solidification
0%
Re
1%
Re
3%
Re
Nb-Pd-Hf-Al Phase Diagram
Bounding Tie-tetrahedra in the
Nb-Pd-Hf-Al quaternary system at
1200oC
Ref: A. Misra, G. Ghosh, G.B. Olson, J. Phase Equilibria and Diff., vol. 25(6), 2004.
Projection of Nb-Pd-Hf-Al tie-tetrahedra
bases on Pd-Hf-Al plane at 1200oC
Al2O3 Concept
Dispersed AluminidesDF-TEM Images
Ref: G. Ghosh, Northwestern Univ., 2002
Heusler (Pd2HfAl) precipitates
in a bcc Nb-based matrix
PdAl precipitates in a bcc
Nb-based matrix
Al2O3 Concept
Nb oxidized photo
RoomTemperature
2000°F
0.2% YS (ksi) 85.4 40.9
UTS (ksi) 102.8 47.3
% Elongation 24 11
Ductile Refractory Superalloy
DFT Calculated Equiatomic Ternary Mixing Enthalpy
BCC FCC
BCC-FCC
CALPHAD Design of FCC Corrosion Resistant HEAs:-Enhanced solubility of Cr & Mo
-Nonequiatomic optimal compositions
Solution
window
Single phase
tolerance of Cr
Cr for Ni:
Single phase
tolerance of Mo
Solution
window
Mo for Ni:
x in Ni38-xCrxFe20Ru13Mo6W2 x in Ni38-xCr21Fe20Ru13Mo6-xW2
Freezing
Range
Freezing
Range
Experimental Validation of Ni38Cr21Fe20Ru13Mo6W2 HEA
odynam
polariza
density
perform
chloride
Excellent corrosion resistance in both aggressive sulfateand chloride environments
pH 1, 0.1 M Na2SO4 +H2SO4
pH 12, 0.1 M Na2SO4 +
NaOH
Uniform corrosion indicates transpassive dissolution instead of localized breakdown
Refractory Alloys: CALPHAD-based Property Optimization
• Visualize property trade-offs as function of chemistry in an HEA
– Maximize Al content to maximize oxidation resistance
– Minimize DBTT to maximize ductility
– Maximize Tsolidus to maximize operating temperature
• Contours of Al solubility at 1250°C, DBTT and solidus temperature, as function of Al content at fixed (x, y) ratios
at.% element x
at.%
ele
men
t y
Overview: QuesTek Innovations LLC
• Founded 1997 by Prof. Greg Olson, Ray Genellie, and Dr. Charlie Kuehmann
-Northwestern University “spin-off”
• 30 full-time employees (16 PhDs)
• 7 member Board of Directors (4 National Academy of Engineering)
• Global leader in “integrated computational materials engineering” (ICME)
• Designing/deploying novel materials for government and industrial sectors (e.g., Energy, Aerospace, Automotive, Defense)
• Business model: Create IP and license to Producers / Processors / End-Users
Backup Slides
HEA turbine blade system chart
STRUCTURE PROPERTIES
PERFORMANCE
Matrix≥5 elements
Body-Centered Cubic
Solid Solution StrengtheningInternal Lattice Strain
High Temperature Oxidation Resistance
Ductility and Toughness
High Temperature Phase Stability
Grain SizeGrain Pinning Dispersion (MX…)
Low Micro/Macro Segregation
Sluggish refractory elements
PROCESSING
Hot Working
Homogenize
VIM
ESR
VAR
High Temperature
Service
Solution Treatment
Inclusions and Impurities
Protective Multi-Component Oxide
• Al2O3 and/or Cr2O3
• Pilling-Bedworth Ratio (1-2)• Multi-component sluggish diffusion
Creep Resistance
Strength
Fatigue Resistance
Strengthening Precipitates
Quench
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Experimental Validation of Ni38Cr21Fe20Ru13Mo6W2 HEA
A non-stoichiometric,
compositionally complex oxide
Quiambao, Kathleen F., et al. "Passivation of a corrosion resistant high entropy alloy in non-oxidizing sulfate
solutions." Acta Materialia 164 (2019): 362-376.
oxide
DFT vs CALPHAD
-50
-40
-30
-20
-10
0
10
20
30
-50 -40 -30 -20 -10 0 10 20
FCC
DFT
Mix
ing
ener
gy (
kJ/m
ol)
FCC CALPHAD Mixing energy (kJ/mol)
-50
-40
-30
-20
-10
0
10
20
30
-50 -40 -30 -20 -10 0 10 20
BC
C D
FT M
ixin
g en
ergy
(kJ
/mo
l)BCC CALPHAD Mixing energy (kJ/mol)
FCC BCC
SRG 23March 24-25, 2008
S53 AIM Analysis for UTS
Pro
pe
rty
Mean value
+3
-3
3 10AMS
Specification
MIL-HBK 5
“A”- Allowables
AIM Predictions
Pro
pe
rty
Mean value
+3
-3
3 10AMS
Specification
MIL-HBK 5
“A”- Allowables
AIM Predictions
AIM prediction
Experimental Data
MMPDSA-Allowables
Center for Hierarchical Materials Design
CALPHAD