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