NIST Workshop: High Throughput Analysis of Multicomponent - - PowerPoint PPT Presentation

NIST Workshop: High Throughput Analysis of Multicomponent Multiphase Diffusion Data March 27-28, 2003 Carelyn Campbell & Bill Boettinger

Metallurgy Division

Introductory Remarks

Why a Workshop on Diffusion?

• Consensus of NIST Workshop held March 21-22,

2002 Computational Thermodynamics and Diffusion Modeling- Promotes continuing interest in thermodynamic databases

• Metallurgy Division participation in

DARPA/AIM/GE program on Turbine Disks

• NIST interest in Combinatorial (High Thoughput)

Measurement Methods

• Existence of legacy Diffusion in Metals Data base at

NIST ( J. R. Manning)

Goals

Improve communication between experts in multicomponent diffusion measurement, analysis and simulation. Establish the most efficient method for extracting diffusion data (diffusion coefficients, fluxes, marker location) from multicomponent diffusion couple experiments. Provide a forum to solve common diffusion software execution problems. Agree on a common diffusion mobility data base assessment procedure. Establish a general approach to data handling and diffusion modeling in ordered phases. Develop standard problems and web site for inter-laboratory comparison of diffusion simulation methods and data extraction techniques

Multicomponent Mobility Database for FCC phase of Superalloys

Campbell, Boettinger & Kattner, Acta Mat.50 (2002) 775-792.

40 . 3 70 . 83 . 22 . 1 60 . 55 . 62 . 81 . 1 41 . 5 62 . 23 57 . 6 25 . 6 94 . 4 94 . 4 35 . 1 63 . 1 23 . 50 . 76 . 26 . 24 . 53 . 33 . 68 . 31 . 85 . 74 . 05 . 24 27 . 66 . 25 . 31 . 45 . 17 . 36 . 55 . 57 . 7 426 . 280 . 33 . 8 49 . 2 25 . 8 91 . 9 93 . 8 21 . 3 67 . 13 37 . 5 26 . 4 69 . 9 10 . 7 83 . 1 55 . 5 67 . 5 25 . 8 00 . 17 37 . 11 22 . 53 51 . 49 50 . 51 43 . 42 34 . 34 83 . 34 93 . 13 5 . 119

• W

Ti Ta Nb Mo Cr Co Al W Ti Ta Nb Mo Cr Co Al

René-N4 (x10-14 m2/s)

Ni = solvent

Reduced (n-1)Diffusion Matrix at 1293 °C

59 . 76 . 11 . 39 . 51 . 4 54 . 57 . 18 . 1 87 . 75 . 7 86 . 64 . 17 . 4 98 . 33 . 03 . 32 . 51 . 08 . 25 . 59 . 2 36 . 32 . 75 . 19 . 13 . 25 . 71 . 7 905 . 1 30 . 30 . 35 . 84 . 1 37 . 2 87 . 52 . 1 1 . 262 70 . 1 07 . 86 . 89 . 6 81 . 13 78 . 22 . 25 . 6 02 . 21 23 . 4 15 . 4 21 . 9 87 . 3 11 . 5 95 . 4 64 . 27 56 . 8 22 . 27 51 . 6 87 . 50 63 . 48 44 . 25 42 . 33 51 . 6 46 . 33 92 . 13 16 . 93

• W

Ta Re Mo Hf Cr Co Al W Ta Re Mo Hf Cr Co Al

René-N5 (x10-14 m2/s)

Further testing and refinement of database using GE Diffusion Couple Data (FY 2003)

• Binary Couples

– Single phase couples

• at 1100 °C for 1000 h : Ni/Co

– Multiphase couples

• at 1100 °C for 1000 h : Co/Cr, Co/Mo, Co/Nb, Co/W, Cr/Ta, Cr/W, Cr/Mo, Ni/W, Ni/Ta,

Ni/Mo, Ni/NiAl(1150 °C)

• at 850 °C for 4000 h: Ni/W, Co/Fe, Cr/Mo, Cr/Co, Mo/Fe
• at 700 °C for 4000 h: Fe/Co, Mo/Cr
• Multicomponent Couples

– Single Phase

• at 1150 °C for 1000 h: René88 /IN718 and Ni/René88

–

/ +’ or +’ / +’ at 1150 °C for 1000 h

• René-95/ René-88

ME3/IN718 IN100/ME3

• U720/IN718

IN100/ René-88 René-95/U720

• IN718/IN100

U720/ME3 René-95/IN718

• ME3/ René-95

ME3/ René-88 IN100/U720 – B2 or +’ /B2

• at 1150 °C for 1000 h: NiAl/ René-88, NiAl/Ta
• at 850 °C for 4000 h: NiAl/ René-88, NiAl/Ta

– TCP Couples: (Rene88-X)

• at 1150 °C for 1000 h: X= Ta, W
• at 850 °C for 4000 h: X=Ta, W, Co, Cr, Fe, Mo, Ni, Ti
• at 700 °C for 4000 h: X=Co, Cr, Fe, Mo

Example of Simple Data Analysis

200 400 600 800 Distance (m) 0.2 0.4 0.6 0.8 1 atomic fraction Co

Microprobe data Fit (Weibull Function)

J.-C. Zhao Data 1100C / 1000 hrs Ni Co

• x

x M i i M i i x x i M x Y

dx x V Y x Y dx x V Y x Y dx dY t x V D

i

) ( 1 ) ( ) ( ) ( 1 2 ) ( ~

1 ) (

• i

i i i i

c c c c Y

with

0.2 0.4 0.6 0.8 1 at fraction Co 1E-011 2E-011 3E-011 4E-011 5E-011 Interdiffusion Coefficient (cm2/s) Ni Co Sauer/Freise of J.-C. Zhoa data using Mathematica NIST .mob w/Thermotech .tdb 1100C

René-88/IN-100; 1000 h at 1150 °C

10 12 14 16 18

• 400
• 200

200 400

Atomic Percent Co Distance m) Co content of ’ Co content of Average Co content René-88 IN-100

Ni-René88

0.0 0.040 0.080 0.12 0.16

• 1000
• 500

500 1000

Mass Fraction Distance (m)

Cr Co Nb Al Mo W Ti

Ni Rene-88

T = 1150 oC t = 1000 h

Symbols = GE experimental data Solid lines = NIST Database/DICTRA prediction Dashed lines = Error function fit

Agenda

Thursday, March 27, 2003 8:00 Coffee and Bagels 8:30-9:00 Introduction (Boettinger, NIST) NIST motivation Participant's idea of purpose Modify agenda by consensus 9:00-9:30 Review of Multicomponent Diffusion (Campbell, NIST)

• Definitions: Tracer, Intrinsic, Chemical (Interdiffusion) and

Data Sources

• Types of diffusion experiments
• Methods to extract diffusion coefficients (for a review of some
• f the methods see Bouchet and Mevrel, Acta Mat. 50 (2002)

4887) 9:30-11:00 Summary of Availabe Software Tools for Calculating Concentration Profiles 9:30 Profiler- Morral, U Conn. 9:45 DICTRA – Liu, Penn State 10:00 NIST Multiphase, Boettinger, NIST 10:15 Other work summary 10:30-11:00 Computer demonstrations 11:00-11:30 Discussion: Evaluation of current approaches: What are the limits of the Darken approach? 11:30–12:00 High Throughput approach to Thermodynamics, Zi-Kui Liu, Penn State 12:00-1:00 Lunch NIST Cafeteria

Agenda

Thursday afternoon 1:00-1:30 MultiDiflux, Dayananda, Purdue 1:30-3:00 Discussion of Inverse Methods for Determining Interdiffusion Coefficients from Multicomponent Data 3:00-4:00 Detailed Description of DICTRA and DICTRA format Database (Campbell, and Boettinger) Description of DICTRA, Diffusion Data format and Assessment, Examples 4:00-5:00 Computer Demonstrations 6:30 Dinner: Sir Walter Raleigh Inn Friday, March 28, 2003 8:00-9:00 Discussion on development of a web site, file sharing, teaching tools “Teaching Inverse Diffusion Methods” Lupulescu, RPI 9:00-10:00 DICTRA operation issues: Grid resolution etc., 10:00-11:00 Computer time for small discussions/demos 11:00-12:00 Action Items Lunch/Finish

End

Multiphase 1-D Binary t1/2 Growth Code

• S. R. Coriell & W. J. Boettinger

12 23 34

L Cu

• Distance

C12 C21C23 C32C34 C43

Sn content

Results from Fortran Code for 4 phase Erf solution (S. Corriel)

0.00 0.01 0.02 0.03 0.04 0.05 Liquid Concentration @ infinity (at. frac. Cu)

• 8.0E-5
• 4.0E-5

0.0E+0 4.0E-5 8.0E-5 1.2E-4 1.6E-4

(cm/s1/2)

Cu-Sn Binary

zi = 2 t1/2

z2 L Cu z1 z3

Original Interface

1 3 2 L - equilibrium concentration

End

Are we missing anything Important?

Effects usually ignored

• Is Darken analysis good enough?

Reynolds, Averbach & Cohen, Acta Met. 2 (1957) 29

Effects usually ignored

• Nonequilibrium vacancy content
• Molar Volume
• Vacancy Wind

) (

v v v v v v

L s s J t c

• Vacancy source/sink constitutive law

L (vacancy equilibrium)

2 2 1 1 1 2

V C D V C D D

• z

M x J

i i i lattice i

• n

j j n p p p j j ij j j lattice i

z M x M x M x J

1 1

1

• Only

“diagonal” mobility terms “off-diagonal” mobility terms single parameter depends on composition, temperature

Effects usually ignored

• Stress (Coupled diffusion / deformation)
• Elastic network solid (e.g. Cahn & Larche)
• t"

coefficien expansion solute " 1 with solid network isotropic for

1 2 c c

• kk

SF SF

dc da a V M J

• Purdy & Brechet, Acta Mater. 44 (1996)

4853 Calculation Cu-Ag-Au couple

Effects usually ignored

• Stress (Coupled diffusion / deformation) continued
• Non- network solid (i.e. lattice sites not conserved)

(e.g. G. B. Stephenson, Acta Met. 36 (1988) 2663 )

• J. Philibert

(1988)

• R. Voigt & V. Ruth, J. Condens. Matter 7 91995) 2655

Surface deformation in diffusion zone

Transfer of Diffusion Mobility Parameters to Phase-Field Calculations for Multicomponent alloys

• Phase field models are usually derived in a volume fixed frame.
• A particular component, say ‘n’, is picked to be the solvent.
• One needs mobilities, Lij’’ (), for the dynamic constitutive law.
• 1

1 1 1 1 1 1 1

) , , (

n j n j ij n j j n ij n j i ij i

L X X X f L X F L J

• Using the mobility matrix, M, obtained by the current approach

for each phase, the L’’ matrix for that phase is given by

i ij ij T

X P PMP L

• where

tion) multiplica matrix (

• Then L’’()=L1’’+(1-)L2’’ where L1’’ and L2’’ are for each phase.

End