COMPUTATIONAL MATERIALS DESIGNFOR
ACCELERATED IMPLEMENTATION
G. B. Olson Northwestern University / QuesTek Innovations LLC
Evanston IL
DOE SC-NE Workshop on Advanced Computational Mat. Sci.
March 31, 2004
A) Cybersteel 2020: Ultratough Plate Steels (ONR; CAT)B) HT Carburizing Steels (DOE-OIT; GM, P&W)
C) Superalloys (AF-MEANS, DARPA-AIM; RMCI)D) Bulk Metallic Glasses (DARPA-SAM)
MTL/SRG
GOVERNMENT UNIVERSITY INDUSTRY
NAWC/AD A
Lee
ARL/WMD B
Montgomery
AFRL C,D
Woodward Miracle
NORTHWESTERN A,B,C,D
OlsonAnkenmanAstaBrinsonDunandFine
FreemanGhoshIsheimLiu
MoranVoorhees
High Resolution Microanalysis
WPI/CHTE B
Apelian
PURDUE-CALUMET B
Abramowitz
DREXEL C
Doherty
KTH (Stockholm) C
Agren Sundman
OHIO STATE C
Fraser Mills
CSM C
Eberhart
WISCONSIN-MAD C,D
Perepezko
MIT D
Argon Parks
IIT D
Nash
VIRGINIA D
Poon Shiflet
QUESTEK A,B,C,D
KuehmannHuangJou
QiuRathbunScharer
CATERPILLAR A,B
ChenHsieh
JohnsonYang
ALLVAC STEEL A,B
Lippard Stevenson
INLAND STEEL A
Bhattacharya
GM B
Mishra Sachdev
PRATT & WHITNEY B,C,D
Fowler Schirra
REFERENCE METALS C
Carneiro
HOWMET D
Wolter Wright
BOEING D
Bowden
TangTuftsWright
LEHIGH
Harlow
C
PROCESSING PROPERTIESSTRUCTURE
MATRIX
TEMPERING
SOLUTION TREATMENT
HOT WORKING
SOLIDIFICATION
DEOXIDATION
REFINING
Lath Martensite Ni: Cleavage Resistance Co: SRO Recovery Resistance
STRENGTHENING DISPERSION
(Nb,V)C x
Avoid Fe 3C, M6C, M23 C6
GRAIN REFINING DISPERSION
Microvoid Nucleation Resistance
AUSTENITE DISPERSIONStability (Size, Comp.) Amount Dilatation
GRAIN BOUNDARY CHEMISTRYCohesion Enhancement Impurity Gettering
STRENGTH
TOUGHNESS
RESISTANCEHYDROGEN
]
](Mo,Cr,W,V,Fe) 2Cx
PERFORMANCE
d/ f
K (∆γ)
SAM
TC/MART
CASIS, MAP
GBFLAPW
DVMRW-S
SANS, XRD
APFIM, AEM
σy , H TC(Coh)/DICTRA - KC
ABAQUS/EFGPPT-H
LM, TEM
JIC, γiABAQUS/SPO
TC, ∆V
LM, TEM
MQD
DSC
Transformation DesignTransformation Design
Micromechanics Micromechanics DesignDesign
NanoNano DesignDesign
Quantum DesignQuantum Design
1.0 1.0 µµmm
0.1 0.1 µµmm
1.0 nm1.0 nm
0.1 nm0.1 nm
Solidification DesignSolidification Design
10 10 µµmm
LM
SEM/EDSDICTRA
TC/∆ρL
6
S53 Nanostructured UHS Stainless Results
S53 Nanostructured UHS Stainless Results
15-5PH13-8Mo
Custom 465
Ferrium S53
4340/300M
AF 1410
AerMet 100
Multiscale Ductile Fracture Simulator 50µm
Microvoidingmatrix +primary particles
2µm
50nm
γ
debonding
shear test
micromσ
microij
micromicrop
ij σφκε
∂∂
= && )(macroε
macroσ
macro
macromacro
ij
pijE
Σ∂Φ∂
Κ= && )(
Multi-scaleConstitutivelaw
Iron matrix +secondaryparticles
σY= 1.1GPadσ/dε = 0.6 GPaδIC = 120 µmγi=0.2fTiN= 0.052%dTiN= 1-10 µmfs= 0.015%ds = 0.003-3 µm
CAT SteelSubatomic scale
Fracture toughness
Heterogeneous Precipitation of Austenite on Copper Particles
Toughness - Strength Combination
13
ARCHITECTURE DESIGNARCHITECTURE DESIGN
KBE
Work Flow
Analysis
Information Repository
LSF/Java
Geometric Modeling
Structural Modeling
Thermal Modeling
Gamma Prime Model
Microsoft Excel
Gamma Prime Model
PrecipiCalc
eMatrix
Oracle
Microsoft Access
Analysis Components
Models provided by Pratt & Whitney, General Electric, Questek, and others. Integrated by Engineous into the DKB architecture via iSIGHT
DRM *Java/HTML
Exploration Tech.
* Distributed Resource Management
Networking
3RD Party tools to extend iSIGHT’s integration capabilities
Integration Infrastructure
Core Utilities
iSIGHT framework provided by Engineous Software
Documentum
14
PrecipiCalc™ TimelinePrecipiCalc™ Timeline
Software/Hardware Improvement
1/02 6/02 1/03 6/03 1/04
hierarchical sequencing
24 hours* on Pentium III
600MHz
Applications/Demonstrations
2 hours* on Pentium III 1GHz with
improved numerical nucleation treatment
0.6 hours* onPentium IV
2.2 GHz withcompiler
optimization
0.3 hours* onPentium IV
2.2 GHz withoptimizedparameters
0.05 hours* on Pentium IV 2.2 GHz with cluster hardware
diffusivityscaling
coherencytransition σ(R)
interfacialdissipation
iSIGHTintegration with grain size and
APB energy models
1/01 6/01
Birth
Base Start
Option Start
3D/2Dmapping
multiphaseinteraction
averagecoring coalescence
PWA1100F117 diskcenter
γ/γ’ Latticeparameters
spatialminidisk
prior heat
treatment
spatialV2500
uncertainty error
analysis
R88 tensile
samplesR88 coupons γ’/carbide
grain pinning
minidisk selected locations
* single IN100 PWA1100 simulation
Composition Profile (at.%) across Matrix Channel in between Secondary Precipitates w. Tertiary Precipitate in IN100 - Center 1st Disc
Secondary γ’ precipitates
Diffusion field in Secon-dary γ’ precipitates
Tertiary γ’ precipitate(not fully resolved in this representation)
γ Matrix channel
Secondary matrix inclusionwithin secondary γ’precipitate
(not fully resolved in this representation)
Dieter Isheim, 8Dec 2002
Northwestern UniversityBDA C
DA CB
yield strength, ksi145 150 155 160 165 170 175
prob
abili
ty
0.001
0.0050.010
0.0500.100
0.2500.5000.7500.9000.990
1150F, integral data, sample size = 701RT, integral data, sample size = 1291150F, simulation 110303, sample size = 377RT, simulation 110303, sample size = 377
chemistry
Weibullprobabilitypaper
Impact of DARPA AIM Initiative• Supply chain impact on material capability
capturedEnables versatile processing for smaller lot sizes
• Supply chain impact on material capability captured
Enables versatile processing for smaller lot sizes
14629801366
1309
298
1065
444
PrecipiCalc YS model
Inputs Inputs Inputs
Yield Strength
Network
Heat TreatProcess
Oracle Database
RSSqlApplication
DHET ManagementApplication
Environment/Event Data
Heat Treat Parameters
17
Minidisk Microstructure Prediction with PrecipiCalc
Minidisk Microstructure Prediction with PrecipiCalc
Exp. PpC Exp. PpC Exp. PpC24 23.5 23.1
25.2 25 25.71.23 1.181.27 1.2
Fraction (%) 32.4 35 34 34.6
109 132 120 103129 157 135 114
14618 19.7
20.8 21.821.4 20.7Tertiary γ’ Size (nm) 21.5 21.4
Secondary γ’Size (nm) 107.9 84.2
23.3
Size (µm) 1.28 1.29 1.32 1.31Primary γ’
Fraction (%) 22.6 23.5
Minidisk Comparison
Bore Rim Attachment
Impact of DARPA AIM Initiative
• Material behavior intimately linked and participating in the design process
4 months to improved capability
• Material behavior intimately linked and participating in the design process
4 months to improved capability
ANSYS
Modeling
Analysis & Post-
processing
subrotor.exp
UGsubrotor_orig.prt
ugbatch.bat
mach.inp
mach.prtforge.iges
ht_zones.data
Output_deform.prl
DEFORM
Modeling & Analysis
Post-processing
forge.inp
mach.ecn
mach.sye
N_Burst
baseload.inp BC fileANSYS
Modeling
Analysis & Post-
processing
ANSYS
Modeling
Analysis & Post-
processing
subrotor.exp
UGsubrotor_orig.prt
ugbatch.bat
mach.inp
mach.prtforge.iges
ht_zones.data
Output_deform.prl
mach.prtforge.iges
ht_zones.data
Output_deform.prl
mach.prtforge.iges
ht_zones.data
forge.iges
ht_zones.data
Output_deform.prl
DEFORM
Modeling & Analysis
Post-processing
DEFORM
Modeling & Analysis
Post-processing
forge.inp
mach.ecn
mach.sye
N_Burst
baseload.inp BC file
iSIGHTiSIGHT
32
32.5
33
33.5
34
34.5
35
35.5
36
PWA1100 - Tool PWA1100 - Meas Mod HT - Tool Mod HT Meas
Bur
st S
peed
(x10
3 rpm
)
+ 4.6%
+ 1.6%
+ 2%
+ 4.2%
Rim hole Bore
19
S53: Example Variation Analysis
S53: Example Variation Analysis
Compositional Variations(wt%, ±6σ):C ± 0.01 Cr ± 0.2 Mo± 0.1 W ± 0.1 Co ± 0.3 Ni ± 0.1 V ±0.02
Variations of:Structure — carbide solvus Ts, martensite
Ms, precipitation control ∆G’sProperty — hardness HRc, toughness CVN
CMD/iSIGHT
Results of 1000 runs (12 minutes on a Pentium IV 2.2GHz CPU)
20
S53A Scale-up PropertiesS53A Scale-up Properties
0
70
140
210
280
350
YS [ksi] UTS [ksi] El. [%] RA [%]
S53A (300 pound heat)S53A (3,000 pound heat)
ksi %
60
30
45
15
225 225
285 285
16 15
6359
Processing Structure Properties
Oxidation ResistanceHigher DAl/DO
Low Oxygen Solubility
Creep StrengthDispersion
Stability
Ductility/ Embrittlement
ResistanceMetallic Matrix(with low O2
solubility)
Thermal Barrier Coating
Oxygen Barrier Coating
Bond Coat
Oxide Scale ( Al2O3, YAG)
Film Interface
Dispersed Phases: PdAl,YAl(Pd,Pt, Ru)2(Hf,Zr,Y,Nb)Al
Lattice misfit
High Stability
Coherent Interface
Low Coarsening Rate Constant
Coating
Surface Treatment
Aging
Solution Treatment
Solidification + Shaping
Melt Refining
Solid SolutionLattice Parameters
Solid Solution Strengthening
Oxygen Activity
Control Diffusivities
PERFORMANCE
Tie-tetrahedra in the Nb-Pd-Hf-Al quaternary system at 1200˚C
Oxide scale in Alloy A’ oxidized at 1300oC
A: Al2O3+HfO2B: HfO2
MSc390 Materials Design Projects
Spring 2003
I. Blastalloy II: LC160 Martensite
Client: ONR, Dr. Julie Christodoulou Advisors: Arup Saha; Yana Qian Team: Dan Cogswell, Joe Dudas, Ken Liu
II. Blastalloy III: PH-TRIP Austenite
Client: ONR, Dr. Julie Christodoulou Advisors: Dr. Su Hao; Zhe Liu Team: Danijel Gostovic, Sai-Pong Leung, Derek Norton
III. Dragonslayer II: Carburizing
Stainless Bearing Steel (CS62+) Client: DOE-OIT, P&W, QuesTek Advisors: Dr. Jay Gao; Ben Tiemens Team: Loren Darling, Thor Gudmundsson
IV. MX4: Ni Aeroturbine Blade Alloy
Client: NSF-FRG (OSU), P&W, GEAE Advisors: Dr. Gautam Ghosh; Chandler Becker Team: Travis Harper, Mike McCarren, Paul Von Dollen
V. Noburnium: Nb Superalloy
Client: AF-MEANS, Dr. Craig Hartley Advisors: Abhijeet Misra; Dave Bryan Team: Erhan Altinoglu, Jennifer Bolos, Nora Colligan
VI. Terminator 4: FrankenSteel Goes to Mars
(Biomimetic Self-Healing Alloy Composite) Client: NASA-Houston, Dr. Brad Files Advisors: Jin-won Jung; Michele Manuel Team: Wendy Cheng, Steve Knapp, Richard Scheunemann
VII. HT Aluminum/Bulk Metallic Glass
Client: DARPA-SAM, Boeing, P&W, QuesTek Advisors: Ryan Rathbun; Keith Knipling
Team: Bryan Harder, Nik Hrabe, Alison Markowitz
V-Cr-Ti Alloys
Solubility Limits of C and O in V-4.1Cr-4.3Ti at 1000°C
Isothermal Section at 600°C
Paradigm Shifts: MSE Integrationa) discovery based → design based
- downstream cost of discovery
b) empirical → mechanistic/predictive
c) statistical (eng.)deterministic (sci.)
- prediction of multiple properties from defect distribution functions
- designed variation (predictive robust design: performance/variation tradeoff)
d) computational mat. sci. (toys) → computational mat. eng. (tools)
e) reductionist analytical → holistic (systems) synthetic
} → probabilistic
Optimal Integration:Tactical science in support of strategic engineering