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

29

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