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Integrated Computational Materials Design:
From Genome to Flight
G.B. Olson
Northwestern University & 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)
NRC 2004 ACCELERATING TECHNOLOGY TRANSITION: Bridging the Valley of Death for Materials and Processes in Defense Systems
Chapter 3, p. 42:
A productive model may be the health-driven research system operated by the National Institutes
of Health, spanning the full range from molecular biology to medicine. While the academic value system
of the physical sciences has generally suppressed the creation of engineering databases, the life
sciences have forged ahead with the Human Genome project representing the greatest engineering
database in history. A parallel fundamental database initiative in support of computational materials
engineering could build a physical science/engineering link as effective as the productive life
science/medicine model.
Recommendation : The Office of Science and Technology Policy should lead a national, multiagency initiative in computational materials engineering to address three broad areas: methods and tools, databases, and dissemination and infrastructure.
First Flight: QuesTek Ferrium S53®
T-38 main landing gear piston December 17, 2010
Material approval: November 2009 Component approval: August 2010 Component installation: November 2010 First flight: December 2010
2000
2000s DFT Integration
1990s DICTRA Pandat Thermotech
Materials Genome
1956 Kaufman & Cohen
1973 CALPHAD
Gen I
1979-84 Thermo-Calc SGTE
Computational Materials Design
1985 SRG Systems Approach
1989 NASAlloy
1997 Ferrium C61™
PrecipiCalc®
Integrated Computational Materials Engineering
2000 Ferrium S53®
2004 Ferrium C64™
2007 Ferrium M54™
2001 DARPA AIM
2005 ONR /DARPA D3D
Gen II Gen III
2011 Materials Genome Initiative
Concurrent Engineered Systems
Ni-base Alloys
Ferrous Alloys
Al-base Alloys
Refractories
SMAs
Cu-base Alloys
Alloys Polymers Ceramics Composites
2004 NMAB Accelerating Technology Transition
2008 NMAB ICME
2011 OSTP
2003 Ford VAC
1950 1970 1980 1990 2010
Materials Genome Timeline
Cohen’s Reciprocity
Cohen’s Reciprocity
System chart
SANS, XRD APFIM, AEM y , H
SAM
TC/MART
CASIS, MAP
KGB() FLAPW
DVM RW-S
TC(Coh)/DICTRA
ABAQUS/EFG
LM, TEM
JIC, i
ABAQUS/SPO
TC, V
LM, TEM MQD, DSC
Transformation
Design
Micromechanics
Design
Nano Design
Quantum Design
1.0 m
0.1 m
1.0 nm
0.1 nm
Solidification
Design
10 m
LM
SEM/EDS DICTRA
TC/L
PrecipiCalc™
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 AMS6516 Ferrium C64 AMS6509
T45
n=701 n=129
Pro
bab
ility
(W
eib
ull
sca
le) Sim Sim
Sim+15
Sim+15
620 C 20 C
Yield Strength, ksi
NRC 2004 “Accelerating Technology Transition” -Small Business ICME Supply Chain
S53 System Flow-Block Diagram
Compositional Variations (wt%, 6): C 0.01 Cr 0.2 Mo 0.1 W 0.1 Co 0.3 Ni 0.1 V 0.02
CMD/
iSIGHT
Variations of: Structure — carbide solvus Ts, martensite
Ms, precipitation control G’s Property — hardness HRc, toughness CVN
Results of 1000 runs (12 minutes on a Pentium IV 2.2GHz CPU)
S53 Robust Design Sensitivity Analysis
Ferrium S53 — Design For Scale S53-3 Segregation Experience
300 lb 8” VAR ingot
S53A Segregation Experience
3000 lb 17” VAR ingot
12 hours
Solidification Simulation
Homogenization Simulation
24
SRG 23 March 24-25, 2008
S53 AIM Analysis for UTS
Pro
pert
y
Mean value
+3
-3
3 10AMS
Specification
MIL-HBK 5
“A”- Allowables
AIM Predictions
Pro
pert
y
Mean value
+3
-3
3 10AMS
Specification
MIL-HBK 5
“A”- Allowables
AIM Predictions
AIM prediction
Experimental Data
MMPDS A-Allowables
Jan-9
9Jan
-00
Jan-0
1Jan
-02
Jan-0
3Jan
-04
Jan-0
5Jan
-06
Jan-0
7Jan
-08
Jan-0
9Jan
-10
Jan-1
1Jan
-12
Jan-1
3Jan
-14
Dates
Computational Materials Qualification Acceleration
MMPDS handbook update issued
Additional property data developed
10th multi-ton full-scale ingot produced
Aerospace Materials Spec. issued
Static property data developed
3rd multi-ton full-scale ingot produced
1st multi-ton full-scale ingot produced
Prototype static properties demonstrated
Design goals established
5 design iterations
1 design iteration
TRL Milestones
TRL7: first landing gear field service test flight
TRL6: system integration
TRL5-6: first component rig test
TRL3-4
TRL2
TRL1
S53
M54
Material Development Milestones
ICME MS Certificate Program
Re
qu
ire
d f
or
Cert
ific
ate
Additional Tools
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
Fra
ctio
n o
f gra
ins
0.00
0.05
0.10
0.15
0.20
0.25
0.30
Distributed Potency
10 μm
C61
Design Research Tools Consortium
Contract No. N00014-05-C-0241
3D Microstructure-Sensitive Fatigue Simulator
S-N P=0.01
N
R. Prasanna, D. McDowell, Georgia Institute of Technology
• Process simulation for prediction of critical locations
• 3D representation of observed potent nucleant clusters
• Micromechanical simulation of FIP evolution
• Prediction of distributed nucleant potency
• Probabilistic prediction of minimum fatigue properties
N=3
N=10
M2C Precipitation
M2C carbide precipitation behavior in AF1410 steel vs. tempering time at 510C following 1 hour solution treatment at 830C
Grain Boundary Embrittlement
40 80 120-40-80-120
20
40
-40
-20
S
P
C
B
E (kJ/mol)
Embrittlement Sensitivity
(K/at. %)
Mn+B
Mn+P
Mn+S
Mn+C
J.R. Rice and J.-S. Wang, Mater. Sci. Eng., 1988
• Thermo-Chemical Data • Physical Parameters
CALPHAD (ThermoCalc, DICTRA databases), First-principle (FLAPW, VASP), etc. To
ols
Fundamental Material Databases
• Process-Structure Models • Structure-Property Models
QuesTek Proprietary Software, PrecipiCalc, ThermoCalc, DICTRA, ABAQUS, DEFORM, etc. To
ols
Mechanistic Models
• Design Exploration and Optimization
• Robust Analysis
QuesTek CMD/MaDe, iSIGHT
Materials by Design
Too
ls
• Probability-Based Variational Analysis and Data Development
QuesTek Proprietary Software, iSIGHT, JMP
Accelerated Insertion of Materials
Too
ls
M54 AIM Analysis for UTS
AIM prediction
Technology Transfer
VH71
Low Cost High Performance Landing Gear M54 Steel
NAVAIR: N68335-07-C-0302 and N68335-08-C-0288
C64 Gear Steel
ONR: N00014-05-M-0250 NAVAIR: N68335-06-C-0339
V22
ONR: N00014-07-M-0445 STTR-I
Seahawk
Prognosis Smart Steel
NAVAIR: N68335-05-C-0207 and N68335-07-C-0108
JSF
Be-free High Strength Cuprium™
Navy Alloy Designs
JSF NAVAIR: N68335-07-C-0428
SCC-Resistant Structural Al
CVN21
CS130 Deck Steel
Navy/ONR: N00014-05-C-0241
Cast Stainless Suspension
Components
EFV
Marine Corps: M67854-05-C-0025
LHA-6
ONR: N00014-08-M-0309
AA5xxx Accelerated Qualification
Naval EM Railgun
Armature Alloy
ONR: N00014-09-M-0220
NAVAIR: N68335-09-C-0215
Corrosion-Resistant Mast
CH-53
Tuned Sacrificial Anode
Navy: N65538-09-M-0088
Virginia Class
Marine Corps: M67854-10-C-6502
Future Lightweight Medium
Machine Gun
Cobalt-based gun barrel alloy
Impact Resistant Environmental
Barrier Coatings
NAVAIR N68335-10-C-0229
High-Strength, Anodize-Free, SCC-Resistant Aluminum
F-18
OSD N00014-09-M-0400
Ferrium M54 for Tailhook
NAVAIR N68335-10-C-0174
F-35 / Other
MSc390 Materials Design Spring 2012
Design Projects
I. Civil Shield (EDC) Client: ONR, DHS, Trinity R Advisor: Dr. Zack Feinberg Team: Ma, Maethasith, Richardson, Schwenker, Zhao
IV. HP Magnesium Client: ARO, GM, DOE Advisor: Dr. Dennis Zhang Team: Han, Na, Park
VI. HP Shape Memory Alloy (EDC) Client: Medtronic, GM Advisor: Dana Frankel Team: Jin, Kadleck, Poupard, Yoo
II. Earthquake Steel Client: ArcelorMittal Advisor: George Fraley Team: Cool, Gross, Rawlings,
Tran
V. TRIP Titanium Client: ONR Advisor: Jiayi Yan Team: Savoie, Wengrenovich
III. FSW Joinable Aluminum Client: Boeing, Ford Advisor: Ricardo Komai Team: Brodnik, McGinnis, Pai, Ricks
Feb 06 – Forging demonstration complete.
4th Quarter ‘10– T38 MLG ERB First Flight
Aug 09 – T38 MLG limit and ultimate tests complete.
March 03 – ESTCP LG Program starts
Aug 08 – A10 MLG qualification complete.
April 08 – A10 MLG testing complete.
Dec 05 – 1st A10 drag brace completed.
Sep 09 – AF matls. ERB
Apr 08 – MMPDS complete
June 05 – Hill AFB ALGLE and MSD Projects start
June 06 – ESTCP RGA Program starts
Jan 06 – DARPA S53 AIM Project starts
Jan 07 – Carpenter license completed
May 09 – T38 MLG fatigue rig testing complete.
Feb 05 – 2nd production heat is completed and ships.
Oct 06 – AIM driven process reoptimization completed.
Nov 07 – 11th heat completed.
Dec 07 – AMS complete.
March 07 – JTP testing complete.
Nov 06 – 5th & 6th heat completed.
Jan – 04 S53 manufacturing specification released for production
June 02 - Series 6 designs demonstrate all mechanical property goals
June 03 - S53A demonstrates scale-up of tensile properties.
June 01 – SERDP Phase II Program starts
Dec 00 – ALGLE Bridge Program starts
S53 Transition Milestones
Dec 99 – SERDP SEED Program starts
Pro
gram
mat
ic &
Fu
nd
ing
Mile
sto
nes
A
llo
y D
esi
gn
Mil
est
on
es
Nov 00 –Series 1 & 2 designs demonstrate tensile properties in 300 lb heats.
Allo
y Q
ual
ific
atio
n
Mile
sto
nes
C
om
po
ne
nt Q
ua
lifi
cati
on
M
ile
sto
ne
s
Jan 05 – 1st production S53D meets specification and quality tests.
Feb 06 – 3rd heat completed.
Sept 06 – 4th production heat is out of spec and is scrapped.
Jan 07 – 7th & 8th heat completed.
Feb 07 – 9th & 10th heat completed
Jan 01 - Series 3 designs determine melt practice specifications
Dec 99 Sep 09
Oct 07 – Latrobe license completed
Dec 08 – DoD Corrosion Resistant LG Cooperative Program starts
Design AIM
UHS Stainless Steels for Landing Gear Accidents by Aircraft System
Commercial Jet Transport Aircraft
1958-1993
456192
185100
8549
42403937
3327
2221
1615131310
0 100 200 300 400 500
A
i
r
c
r
a
f
t
S
y
s
t
e
m
OccurencesSource: FLIGHT SAFETY FOUNDATION-FLIGHT SAFETY DIGEST-DECEMBER 1994
WindowsAir ConditioningAutoflightElectrical PowerNavigationEngine ExhaustStabilizerDoorsFuel systemNacelles/PylonsPower PlantEquip/FurnishingsStructuresHydraulic PowerFlight ControlsWingsFuselageEngineLanding Gear
SCC failure
HE failure
Issues: Over $200M spent in LG per year 80% corrosion related SCC failures Cad plating used to protect current steel Known carcinogen (AF 2000 lb/yr)
Stainless Benefits: Dramatic reduction in LG cost (60%= $120M per year) Significant reduction in SCC failures Cadmium plating not required General corrosion mitigated 80% of Steel Condemnations Avoided
M54: NAVAIR SBIR program goals for LG steels
• Enhanced landing gear life
• Navy replacement for AMS 6532 (Aermet®100)
– Equivalent-to-better properties
• Tensile (including ductility)
• Fracture toughness
• SCC resistance
– Significantly lower cost
AMS 6516
Materials Development Cycle
Concept
Design
Prototype
Meet Objectives? No
Full Scale Heat
Process Optimization
Meet Objectives?
Specify Processing
Production Heat
Design Data
Meet Objectives?
No
Yes
Yes
Application & Process
Design
Sample Production
Meet Objectives?
Implementation
Yes
Yes
A No
A
A
A A
A
No
Materials by Design™
AIM Methodologies
Design Integration
Qualification
Conceptual
Detail
Embodiment
Parametric
Model Alloys & Multiples
Manufacturing Variation
Prediction
Prototype Alloys
Component Selection
Component Assessment
Database Extension
Model Validation
System Process Optimization
Small Heats
Production Heats
Designer Knowledge
Base
LEAP Microanalysis
LOM Tomography
LEAP/FSL FIB/SEM
Tomography
TECD
Strength Simulator
DFrac-3D DEFORM-3D
TC/DICTRA
FLAPW
PrecipiCalc 3D
TMS Atlas
iSight/CMD/IDL
AIM Materials By Design
iSIGHT Monte Carlo
Model Calibration
NRC 2004
NRC 2008: Integrated Computational Materials Engineering
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