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WIP: Update Cu-Mg results so far
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bocklund committed Aug 13, 2024
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106 changes: 106 additions & 0 deletions tutorials/cu-mg-example/Cu-Mg-mcmc.tdb
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$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ Date: 2024-08-12 23:56
$ Components: CU, MG
$ Phases: CUMG2, FCC_A1, HCP_A3, LAVES_C15, LIQUID
$ Generated by brandonbocklund (pycalphad 0.11.0)
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

ELEMENT CU FCC_A1 63.546 5004.1 33.15 !
ELEMENT MG HCP_A3 24.305 4998.0 32.671 !


FUNCTION GFCCCU 298.15 GHSERCU; 3200.0 N !
FUNCTION GFCCMG 298.15 2600.0+GHSERMG-0.9*T; 3000.0 N !
FUNCTION GHCPCU 298.15 600.0+0.2*T+GHSERCU; 3200.0 N !
FUNCTION GHCPMG 298.15 GHSERMG; 3000.0 N !
FUNCTION GHSERCU 298.15 -7770.458-24.112392*T*LOG(T)+130.485235*T
-0.00265684*T**(2)+1.29223E-07*T**(3)+52478.0*T**(-1); 1357.77 Y -13542.026
-31.38*T*LOG(T)+183.803828*T+3.64167E+29*T**(-9); 3200.0 N !
FUNCTION GHSERMG 298.15 -8367.34-26.1849782*T*LOG(T)+143.675547*T
+0.0004858*T**(2)-1.393669E-06*T**(3)+78950.0*T**(-1); 923.0 Y -14130.185
-34.3088*T*LOG(T)+204.716215*T+1.038192E+28*T**(-9); 3000.0 N !
FUNCTION GLIQCU 298.15 12964.735-9.511904*T+GHSERCU-5.8489E-21*T**(7);
1357.77 Y -46.545-31.38*T*LOG(T)+173.881484*T; 3200.0 N !
FUNCTION GLIQMG 298.15 8202.243+GHSERMG-8.83693*T-8.0176E-20*T**(7); 923.0 Y
-5439.869-34.3088*T*LOG(T)+195.324057*T; 3000.0 N !
FUNCTION VV0000 1 13.5733866589811; 10000 N !
FUNCTION VV0001 1 -34605.0604908188; 10000 N !
FUNCTION VV0002 1 -3.90092075977228; 10000 N !
FUNCTION VV0003 1 6317.52716726879; 10000 N !
FUNCTION VV0004 1 4.84087458234797; 10000 N !
FUNCTION VV0005 1 -12020.110557556; 10000 N !
FUNCTION VV0006 1 -25218.7476217562; 10000 N !
FUNCTION VV0007 1 21767.6282490745; 10000 N !
FUNCTION VV0008 1 -20.9561461485966; 10000 N !
FUNCTION VV0009 1 42403.3169242791; 10000 N !
FUNCTION VV0010 1 14.0803059136984; 10000 N !
FUNCTION VV0011 1 -41183.6634669123; 10000 N !
FUNCTION VV0012 1 -26.2686046701225; 10000 N !
FUNCTION VV0013 1 105313.961196921; 10000 N !
FUNCTION VV0014 1 -9.56867641897469; 10000 N !
FUNCTION VV0015 1 25568.2257045211; 10000 N !
FUNCTION VV0016 1 12586.3116298996; 10000 N !
FUNCTION VV0017 1 30973.786970898; 10000 N !
FUNCTION VV0018 1 6.32918274459634; 10000 N !
FUNCTION VV0019 1 -10088.1598777243; 10000 N !
FUNCTION VV0020 1 13.2835488405584; 10000 N !
FUNCTION VV0021 1 -35055.1150347018; 10000 N !

TYPE_DEFINITION % SEQ * !
DEFINE_SYSTEM_DEFAULT ELEMENT 2 !

PHASE CUMG2 % 2 1.0 2.0 !
CONSTITUENT CUMG2 :CU:MG: !

PHASE FCC_A1 % 1 1.0 !
CONSTITUENT FCC_A1 :CU, MG: !

PHASE HCP_A3 % 1 1.0 !
CONSTITUENT HCP_A3 :CU, MG: !

PHASE LAVES_C15 % 2 2.0 1.0 !
CONSTITUENT LAVES_C15 :CU, MG:CU, MG: !

PHASE LIQUID % 1 1.0 !
CONSTITUENT LIQUID :CU, MG: !



$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ CU $
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

PARAMETER G(FCC_A1,CU;0) 1.0 GFCCCU; 10000.0 N !
PARAMETER G(HCP_A3,CU;0) 1.0 GHCPCU; 10000.0 N !
PARAMETER G(LAVES_C15,CU:CU;0) 1.0 3.0*GHSERCU+VV0009+T*VV0008; 10000.0 N !
PARAMETER G(LIQUID,CU;0) 1.0 GLIQCU; 10000.0 N !


$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ MG $
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

PARAMETER G(FCC_A1,MG;0) 1.0 GFCCMG; 10000.0 N !
PARAMETER G(HCP_A3,MG;0) 1.0 GHCPMG; 10000.0 N !
PARAMETER G(LAVES_C15,MG:MG;0) 1.0 VV0015+3.0*GHSERMG+T*VV0014; 10000.0 N !
PARAMETER G(LIQUID,MG;0) 1.0 GLIQMG; 10000.0 N !


$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$
$ CU-MG $
$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$$

PARAMETER G(CUMG2,CU:MG;0) 1.0 GHSERCU+T*VV0000+2.0*GHSERMG+VV0001; 10000.0 N
!
PARAMETER L(FCC_A1,CU,MG;0) 1.0 T*VV0004+VV0005; 10000.0 N !
PARAMETER L(FCC_A1,CU,MG;1) 1.0 T*VV0002+VV0003; 10000.0 N !
PARAMETER L(HCP_A3,CU,MG;0) 1.0 VV0007; 10000.0 N !
PARAMETER L(HCP_A3,CU,MG;1) 1.0 VV0006; 10000.0 N !
PARAMETER G(LAVES_C15,CU:MG;0) 1.0 GHSERMG+2.0*GHSERCU+VV0011+T*VV0010;
10000.0 N !
PARAMETER G(LAVES_C15,MG:CU;0) 1.0 2.0*GHSERMG+GHSERCU+T*VV0012+VV0013;
10000.0 N !
PARAMETER L(LAVES_C15,CU:CU,MG;0) 1.0 VV0016; 10000.0 N !
PARAMETER L(LAVES_C15,CU,MG:MG;0) 1.0 VV0017; 10000.0 N !
PARAMETER L(LIQUID,CU,MG;0) 1.0 T*VV0020+VV0021; 10000.0 N !
PARAMETER L(LIQUID,CU,MG;1) 1.0 T*VV0018+VV0019; 10000.0 N !
3 changes: 3 additions & 0 deletions tutorials/cu-mg-example/lnprob.npy
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3 changes: 3 additions & 0 deletions tutorials/cu-mg-example/trace.npy
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