FactSage Past, Present and Future. Christopher W. Bale

Transcription

1 actsage Past, Present and uture Christopher W. Bale CRCT Centre for Research in Computational Thermochemistry, Dept. of Chemical Engineering, École Polytechnique de Montréal - presented at the TMS Annual Meeting, Nashville, 2016

2 Past : In the beginning *A*C*T founded in 1976 Christopher W. Bale Arthur D. Pelton William T. Thompson Ecole Polytechnique de Montréal (Université de Montréal) McGill University 2

3 1976 *A*C*T acility for the Analysis of Chemical Thermodynamics *A*C*T acronym inspired by M*A*S*H *A*C*T notation ORTRAN used only upper case letters CO cobalt, C*O carbon monoxide, Ca*C*O3 calcium carbonate Problem: CaCO3 = Ca1Co3 3

4 1977 Workshop on Applications of Phase Diagrams in Metallurgy and Ceramics, - National Bureau of Standards, Maryland, U.S.A. *A*C*T - Computerized Thermodynamic Data Treatment Centre ORTRAN IV programs stored on punched cards 10 boxes of cards 200 cards/box compound database : K-S-O calculate simple chemical reactions SO 2 (g) vs O 2 (g) isothermal K-S-O stability diagram 4

5 1977 Communication between remote terminal and computer: TSO - Time Sharing Option with IBM 360 mainframe computer MUSIC McGill University System of Interactive Computing Telephone hook-up from any remote terminal All output plotted directly on terminal ull conversational mode System uses database and/or user-supplied data 5

6 1977- Telephone hook-up from any remote terminal Acoustically coupled modem baud or 30 characters per second. (Video ) 6

7 SOLGASMX Incorporation of the SOLGASMX Gibbs energy minimization algorithm into the *A*C*T Package Gunnar Eriksson SOLGASMX calculated systems involving solid and gas mixtures 7

8 CODATA International Information Networks for Material Properties. Communications were established at 1200-baud via ISRANET and TYMNET to TIS/IGP gateway at Lawrence Livermore National Laboratory 8

9 1988 actpack and the PC actpack *A*C*T Plotting And Communications Kit 9

10 1988 actpack main menu in a DOS window 10

11 1988 actpack PREDOM Graphics output Cu-S*O2(g)-O2(g) at 1000 K 11

12 1988 actpack PREDOM option color 12

13 1996 ACT 2.1 DOS programs 13

14 1996 ACT 2.1 main menu 14

15 1996 ACT 2.1 PREDOM Cu-S*O2(g)-O2(g) at 1000 K 15

16 ACT

17 Windows-95, -98 ACT-Win 3.0 main menu 17

18 ACT-Win Reaction Slide Show 18

19 1999 ACT-Win 3.0 Reaction Window 19

20 2001 Birth of actsage actsage - fusion of ACT-Win - CRCT/Thermfact with ChemSage - GTT Technologies Klaus Hack Stephan Petersen Gunnar Eriksson 20

21 actsage 5.0 Windows usion of ACT-Win and ChemSage % Windows - *A*C*T and SGTE databases - ViewData, Phase Diagram, Mixture, igure, etc.. Modules 2002 actsage Windows ME 2003 actsage Equilib Macro Processing 2004 actsage 5.3 act-xml Module. New databases - Toxid, Tsalt, Thall, Thelg, Tmisc, Slite, Sstel, SGTE actsage 5.4 Optisage Module 2007 actsage Windows XP 21

22 actsage Windows Vista, one step installation package - polythermal projections, actoptimal Module 2010 actsage enthalpy - composition diagram, Viscosity Module 2012 actsage Windows 7, act-unction builder module - first melting projections, new TOxCN and Tfrtz database 2013 actsage 6.4 Windows 8, All types of phase diagrams and projections - reciprocal phase diagrams, paraequilibrium diagrams 2015 actsage 7.0 Windows 10, new solution module and file structure - isobars and iso-activity lines on phase diagrams - new Tnucl and SpMCBN databases 22

23 Present actsage, ViewData, Reaction, Equilib, etc. modules are coded mainly in ORTRAN, Visual Basic, Delphi (c.f. only ORTRAN in 1977) Code approx. 250,000 lines or 3,000 boxes of punched cards (c.f. 10 boxes in 1977) Punched cards: card = approx. 4" x 8 => 200 cards per box 1 pile 18 boxes => 6 3,000 boxes => 6 x 55 Hundreds of documents, thousands of stored phase diagrams and hundreds of thousands of database parameters for over 20,000 pure substances and 1,800 solution phases. actsage Installed at over 800 sites in universities, governmental and nongovernmental research laboratories and industry. 23

24 actsage Browser 24

25 actsage Browser Eve Bélisle + act-xml, actoptimal, act unction builder, etc. 25

26 Toxid databases 10 CaS(s) Weight % CaS Al 2 O CaS CaO-Al 2 O 3 -CaS CaO CaAl 12 O CaAl 4 O CaAl 7 2 O 4 Weight % CaO Ca 3 Al 2 O 6 26

27 Toxid databases 10 CaS(s) Weight % CaS 6 Al 2 O 3 Youn-Bae Kang CaS CaO-Al 2 O 3 -CaS CaO CaAl 12 O CaAl 4 O CaAl 7 2 O 4 Weight % CaO Ca 3 Al 2 O 6 27

28 Toxid databases C4P saturation CaO(MeO) saturation Nagabayashi et al o C 1600 o C 1650 o C log (%P) slag /[%P] e wt% e t O in slag 1550 o C 1600 o C 1650 o C 1700 o C 1750 o C Shirota et al o C 1700 o C

29 Toxid databases C4P saturation CaO(MeO) saturation Nagabayashi et al o C 1600 o C 1650 o C log (%P) slag /[%P] e o C 1600 o C 1650 o C 1700 o C 1750 o C 1.5 In-Ho Jung Sstel databases, Viscosity module, wt% e t O in slag Shirota et al o C 1700 o C

30 TOxCN databases 30

31 TOxCN databases 31

32 TOxCN databases Sergei Decterov + TOxid databases 32

33 Tsalt databases wt% Al 2 O 3 PREDICTION DENSITY : Cryolitic System : Na - Al 3 - Ca 2 - Al 2 O 3 10 T = 960 o C 9 5 wt% Ca liquid + Al 2 O Optimized systems : - 6 UNARY liquids - 3 BINARY liquids - 1 TERNARY liquid - 1 TERNARY RECIPROCAL liquid 2 liquid + Na 3 Al CR (= molar ratio Na / Al 3 ) Calculated iso-density (g/cm 3 ) curves for Na - Al 3 - Ca 2 - Al 2 O 3 melts

34 Tsalt databases PREDICTION wt% Al 2 O T = 960 o C 5 wt% Ca VISCOSITY : Cryolitic System : Na - Al 3 - Ca 2 - Al 2 O liquid + Al 2 O liquid + Na 3 Al Optimized systems : - 3 UNARY liquids - 1 BINARY liquid - 1 TERNARY liquid - 1 TERNARY RECIPROCAL liquid - 1 QUATERNARY RECIPROCAL liquid CR (= molar ratio Na / Al 3 ) Calculated iso-viscosity (mpa.s) curves for Na - Al 3 - Ca 2 - Al 2 O 3 melts 34

35 Tsalt databases PREDICTION IONIC CONDUCTIVITY : Cryolitic System : Na - Al 3 - Ca 2 - Al 2 O T = 960 o C liquid + Al 2 O wt% Ca 2 Optimized systems : wt% Al 2 O liquid + Na 3 Al UNARY liquids - 2 BINARY liquids - 1 TERNARY liquid - 1 TERNARY RECIPROCAL liquid - 1 QUATERNARY RECIPROCAL liquid CR (= molar ratio Na / Al 3 ) Calculated iso-ionic conductivity (S/cm) curves for Na - Al 3 - Ca 2 - Al 2 O 3 melts 35

36 Tsalt databases wt% Al 2 O 3 PREDICTION IONIC CONDUCTIVITY : Cryolitic System : Na - Al 3 - Ca 2 - Al 2 O 3 10 T = 960 o C 9 5 wt% Ca liquid + Al 2 O 3 3 liquid + Na 3 Al CR (= molar ratio Na / Al 3 ) Calculated iso-ionic conductivity (S/cm) curves for Na - Al 3 - Ca 2 - Al 2 O 3 melts 3.10 Optimized systems : - 2 UNARY liquids - 2 BINARY liquids - 1 TERNARY liquid - 1 TERNARY RECIPROCAL liquid - 1 QUATERNARY RECIPROCAL liquid Christian Robelin + Tpulp databases 36

37 Tnucl databases New Tnucl Database Th-U-Np-Am-Pu + O-C-N + e-ba-zr-ru + Li-Na-K-Rb-Cs + He-Ne-Ar-Xe-Kr Th - C 5400 gas Temperature ( o C) BCC + CC gas + liquid gas + liquid liquid liquid + C liquid + CC CC(metal) + CC (carbide) CC (carbide) CC (dicarbide) CC (dicarbide) + C CC + CC ThC 2(CaC2) + C CC + ThC 2 ThC 2(monoclinic) + C 1200 CC (metal) mole fraction C P(O2) = 7.79x10-4 bar CC_C1 + A2BCX6 + Liquid P(O2) = 3.38x10-16 bar gas + Liq. + CC_C1 P(O2) = 0.93 bar CC_C1 + BaU 2 U 6 + Ba 2 U 2 O 7 P(O2) = 1.93x10-2 bar CC_C1 + Ba 2 U 2 O 7 + Perovskite mole fraction O CC_C1 Liq. + CC_C1 + BaU 2 O 6 P(O2) = bar Liquid BaU 2 O 6 Ba - U - O K, 1 bar Liq. + BaU 2 O 6 + Ba 2 U 2 O 7 O Ba 2 U 3 O 11 Ba 2 U 2 O 7 BaUO 4 gas_ideal + A2BCX6 + BaUO 4 (s) Ba BaUO 3 Perovskite 3 UO 6 Tnucl gas_ideal + A2BCX6 + Liquid mole fraction Ba gas_ideal + Liquid + BaO(s) Liquid U CC_C1 + Liquid + Liquid#2 P(O2) = 8.56x10-17 bar mole fraction U CC_C1 + Liquid A2BCX6 + Liquid Ba 37

38 Temperature ( o C) New Tnucl Database Patrice Chartrand Tnucl databases Th-U-Np-Am-Pu + O-C-N + e-ba-zr-ru + Li-Na-K-Rb-Cs + He-Ne-Ar-Xe-Kr 1500 BCC + CC CC (metal) gas + liquid liquid + CC liquid CC(metal) + CC (carbide) CC (carbide) Th - C gas CC (dicarbide) CC + CC CC + ThC 2 mole fraction C gas + liquid liquid + C CC (dicarbide) + C ThC 2(CaC2) + C ThC 2(monoclinic) + C gas + Liq. + CC_C1 mole fraction O CC_C1 O gas_ideal + A2BCX6 + BaUO 4 (s) Tnucl gas_ideal + A2BCX6 + Liquid mole fraction Ba CC_C1 + A2BCX6 + Liquid gas_ideal + Liquid + BaO(s) + Tlite databases, igure, Liquid mole fraction U Optisage, U physical properties, etc. A2BCX6 + Liquid Ba CC_C1 + Liquid + Liquid#2 CC_C1 + Liquid P(O2) = 3.38x10-16 bar P(O2) = 0.93 bar CC_C1 + BaU 2 U 6 + Ba 2 U 2 O 7 P(O2) = 1.93x10-2 bar CC_C1 + Ba 2 U 2 O 7 + Perovskite P(O2) = 7.79x10-4 bar Liq. + CC_C1 + BaU 2 O 6 P(O2) = bar P(O2) = 8.56x10-17 bar Liquid BaU 2 O 6 Ba - U - O K, 1 bar Liq. + BaU 2 O 6 + Ba 2 U 2 O 7 Ba 2 U 3 O 11 Ba 2 U 2 O 7 BaUO 4 Ba BaUO 3 Perovskite 3 UO 6 38

39 SpMBCN databases New Refractory Metal Alloys Database Boride, Carbide, Nitride and Silicide Systems B, C, N, Si with Al, Ca, Co, Cr, e, Hf, Mg, Mn, Mo, Nb, Ni, Re, Sc, Ta, Tc, Ti, V, W, Y, Zr 39

40 SpMBCN databases New Refractory Metal Alloys Database Boride, Carbide, Nitride and Silicide Systems B, C, N, Si with Al, Ca, Co, Cr, e, Hf, Mg, Mn, Mo, Nb, Ni, Re, Sc, Ta, Tc, Ti, V, W, Y, Zr Phil Spencer + Sstel database, etc. 40

41 New Solution module 41

42 New Solution module 42

43 New Solution module Jacques Melançon + Compound module, etc. 43

44 Macro processing Macro processing for process simulation - Simple flow sheet type process calculations - Complex process simulation model - Input from & output to Excel file CALPHAD XLIII - Changsha,

45 Macro processing Macro processing for process simulation - Simple flow sheet type process calculations - Complex process simulation model - Input from & output to Excel file Marie-Aline Van Ende CALPHAD XLIII - Changsha,

46 actoptimal module 46

47 actoptimal module 47

48 actoptimal module Aimen Gheribi 48

49 Al-Si-Mg-Sr enthalpy diagram 49

50 P(O 2 ) isobars in Cu-O 50

51 C(s) iso-activity lines in e-cr-c 51

52 Para-equilibium Para-equilibrium in Equilib and Phase Diagram modules Carbon is the only diffusing species 1000 e - C - Mn Mn/(e+C+Mn) (g/g) = 0.02, 1 atm 1000 e - C - Mn - paraequilibrium diffusing elements: C Mn/(e+C+Mn) (g/g) = 0.02, 1 atm CC_A T(C) 800 CC_A1 + BCC_A2 ull equilibrium CEMENTITE + CC_A1 T(C) 800 CC_A1 Paraequilibrium CEMENTITE + CC_A CC_A1 + BCC_A2 600 CEMENTITE + BCC_A2 600 CEMENTITE + BCC_A C/(e+C+Mn) (g/g) C/(e+C+Mn) (g/g) 52

53 irst-melting and solidus projections Zn-Mg-Al-Y first-melting (solidus) projection, mole fraction Y = 0.05, Tlite 53

54 irst-melting and solidus projections Arthur Pelton + ACT databases, solution models and actsage modules 54

55 uture direction of actsage Thermodynamic models & databases Physical properties database - Mobility (atoms, ions, ) - Viscosity - Molar volume/density - Thermal/electrical properties - Surface tension Solidification simulation Precipitation/annealing simulation Development of special process simulation tools for industrial applications 55

56 Cookies - Japanese Recipe Daigen ukayama RCCM 56

57 Colleagues and Collaborators Prof. Christopher W. Bale Prof. Arthur D. Pelton Prof. Patrice Chartrand Ms. Eve Bélisle Dr. Sergei Decterov Dr. Aïmen Gheribi Dr. Jacques Melançon Dr. Christian Robelin Dr. James Sangster Prof. In-Ho Jung Dr. Marie-Aline Van Ende Dr. Pierre Hudon Dr. Philip Spencer (red denotes in attendance at TMS) Dr. Gunnar Eriksson Prof. Klaus Hack Dr. Stephan Petersen Dr. Juergen Korb Collaborators Prof. Youn-Bae Kang (Postech) Prof. Eugene Jak (U. Queensland) Dr. Dennis Shishin (U. Queensland) Dr. Viktoria Prostakova (U. Queensland) Dr. Jean-Philippe Harvey (CRCT) Dr. Guillaume Lambotte (MIT) Dr. Wan-Yi Kim (POSCO) Dr. Adarsh Shukla (GE, India) Dr. Peter Waldner (U. Leoben) Prof. Zhanmin Cao (USTB) Dr. Daniel K. Lindberg (Abo Akademi) 57

58 KISS! 58

59 KISS! Keep It Simple Stupid 59