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bocklund/ElasticProperties.ipynb

Created November 25, 2023 21:14
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ElasticProperties.ipynb
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ElasticTi.tdb
$ Database file written 2016- 2-10
$ From database: PURE5
ELEMENT /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00!
ELEMENT VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00!
ELEMENT TI BCC_A2 !
ELEMENT MO BCT_A5 !
ELEMENT NB BCC_A2 !
ELEMENT SN BCT_A5 !
ELEMENT TA BCC_A2 !
ELEMENT ZR BCT_A5 !
FUNCTION C11BCCTI 298.15 +93; 6000 N !
FUNCTION C12BCCTI 298.15 +115; 6000 N !
FUNCTION C44BCCTI 298.15 +41; 6000 N !
FUNCTION C11BCCMO 298.15 +475; 6000 N !
FUNCTION C12BCCMO 298.15 +164; 6000 N !
FUNCTION C44BCCMO 298.15 +108; 6000 N !
FUNCTION C11BCCNB 298.15 +245; 6000 N !
FUNCTION C12BCCNB 298.15 +144; 6000 N !
FUNCTION C44BCCNB 298.15 +27; 6000 N !
FUNCTION C11BCCSN 298.15 +50; 6000 N !
FUNCTION C12BCCSN 298.15 +52; 6000 N !
FUNCTION C44BCCSN 298.15 +29; 6000 N !
FUNCTION C11BCCTA 298.15 +278; 6000 N !
FUNCTION C12BCCTA 298.15 +164; 6000 N !
FUNCTION C44BCCTA 298.15 +81; 6000 N !
FUNCTION C11BCCZR 298.15 +86; 6000 N !
FUNCTION C12BCCZR 298.15 +91; 6000 N !
FUNCTION C44BCCZR 298.15 +32; 6000 N !
FUNCTION UN_ASS 298.15 +0; 300 N !
TYPE_DEFINITION % SEQ *!
DEFINE_SYSTEM_DEFAULT ELEMENT 6 !
DEFAULT_COMMAND DEF_SYS_ELEMENT VA /- !
TYPE_DEFINITION & GES A_P_D BCC_A2 MAGNETIC -1.0 4.00000E-01 !
PHASE BCC_A2 %& 2 1 3 !
CONSTITUENT BCC_A2 :TI,MO,NB,SN,TA,ZR : VA : !
PARAMETER C11(BCC_A2,TI:VA;0) 298.15 +C11BCCTI#; 6000 N !
PARAMETER C11(BCC_A2,MO:VA;0) 298.15 +C11BCCMO#; 6000 N !
PARAMETER C11(BCC_A2,NB:VA;0) 298.15 +C11BCCNB#; 6000 N !
PARAMETER C11(BCC_A2,SN:VA;0) 298.15 +C11BCCSN#; 6000 N !
PARAMETER C11(BCC_A2,TA:VA;0) 298.15 +C11BCCTA#; 6000 N !
PARAMETER C11(BCC_A2,ZR:VA;0) 298.15 +C11BCCZR#; 6000 N !
PARAMETER C11(BCC_A2,TI,MO:VA;0) 298.15 -22.16; 6000 N !
PARAMETER C11(BCC_A2,TI,NB:VA;0) 298.15 +40.46; 6000 N !
PARAMETER C11(BCC_A2,TI,SN:VA;0) 298.15 +119.46; 6000 N !
PARAMETER C11(BCC_A2,TI,TA:VA;0) 298.15 +83.65; 6000 N !
PARAMETER C11(BCC_A2,TI,TA:VA;1) 298.15 -67.76; 6000 N !
PARAMETER C11(BCC_A2,TI,ZR:VA;0) 298.15 +246.97; 6000 N !
PARAMETER C11(BCC_A2,TI,ZR:VA;1) 298.15 -135.95; 6000 N !
PARAMETER C11(BCC_A2,TI,MO,NB:VA;0) 298.15 -29.97; 6000 N !
PARAMETER C11(BCC_A2,TI,MO,SN:VA;0) 298.15 -83.85; 6000 N !
PARAMETER C11(BCC_A2,TI,MO,TA:VA;0) 298.15 -106.53; 6000 N !
PARAMETER C11(BCC_A2,TI,MO,ZR:VA;0) 298.15 -245.27; 6000 N !
PARAMETER C11(BCC_A2,TI,NB,SN:VA;0) 298.15 -41.52; 6000 N !
PARAMETER C11(BCC_A2,TI,NB,TA:VA;0) 298.15 -93.77; 6000 N !
PARAMETER C11(BCC_A2,TI,NB,ZR:VA;0) 298.15 -220.35; 6000 N !
PARAMETER C11(BCC_A2,TI,SN,TA:VA;0) 298.15 -95.39; 6000 N !
PARAMETER C11(BCC_A2,TI,SN,ZR:VA;0) 298.15 -155.34; 6000 N !
PARAMETER C11(BCC_A2,TI,TA,ZR:VA;0) 298.15 -149.67; 6000 N !
PARAMETER C12(BCC_A2,TI:VA;0) 298.15 +C12BCCTI#; 6000 N !
PARAMETER C12(BCC_A2,MO:VA;0) 298.15 +C12BCCMO#; 6000 N !
PARAMETER C12(BCC_A2,NB:VA;0) 298.15 +C12BCCNB#; 6000 N !
PARAMETER C12(BCC_A2,SN:VA;0) 298.15 +C12BCCSN#; 6000 N !
PARAMETER C12(BCC_A2,TA:VA;0) 298.15 +C12BCCTA#; 6000 N !
PARAMETER C12(BCC_A2,ZR:VA;0) 298.15 +C12BCCZR#; 6000 N !
PARAMETER C12(BCC_A2,TI,MO:VA;0) 298.15 -36.40; 6000 N !
PARAMETER C12(BCC_A2,TI,NB:VA;0) 298.15 -32.39; 6000 N !
PARAMETER C12(BCC_A2,TI,SN:VA;0) 298.15 +15.90; 6000 N !
PARAMETER C12(BCC_A2,TI,SN:VA;1) 298.15 -146.80; 6000 N !
PARAMETER C12(BCC_A2,TI,TA:VA;0) 298.15 +38.05; 6000 N !
PARAMETER C12(BCC_A2,TI,ZR:VA;0) 298.15 -110.53; 6000 N !
PARAMETER C12(BCC_A2,TI,ZR:VA;1) 298.15 +78.00; 6000 N !
PARAMETER C12(BCC_A2,TI,MO,NB:VA;0) 298.15 +13.97; 6000 N !
PARAMETER C12(BCC_A2,TI,MO,SN:VA;0) 298.15 +31.80; 6000 N !
PARAMETER C12(BCC_A2,TI,MO,TA:VA;0) 298.15 -12.35; 6000 N !
PARAMETER C12(BCC_A2,TI,MO,ZR:VA;0) 298.15 +50.43; 6000 N !
PARAMETER C12(BCC_A2,TI,NB,SN:VA;0) 298.15 +25.52; 6000 N !
PARAMETER C12(BCC_A2,TI,NB,TA:VA;0) 298.15 -15.80; 6000 N !
PARAMETER C12(BCC_A2,TI,NB,ZR:VA;0) 298.15 +72.10; 6000 N !
PARAMETER C12(BCC_A2,TI,SN,TA:VA;0) 298.15 -10.94; 6000 N !
PARAMETER C12(BCC_A2,TI,SN,ZR:VA;0) 298.15 +68.86; 6000 N !
PARAMETER C12(BCC_A2,TI,TA,ZR:VA;0) 298.15 -8.91; 6000 N !
PARAMETER C44(BCC_A2,TI:VA;0) 298.15 +C44BCCTI#; 6000 N !
PARAMETER C44(BCC_A2,MO:VA;0) 298.15 +C44BCCMO#; 6000 N !
PARAMETER C44(BCC_A2,NB:VA;0) 298.15 +C44BCCNB#; 6000 N !
PARAMETER C44(BCC_A2,SN:VA;0) 298.15 +C44BCCSN#; 6000 N !
PARAMETER C44(BCC_A2,TA:VA;0) 298.15 +C44BCCTA#; 6000 N !
PARAMETER C44(BCC_A2,ZR:VA;0) 298.15 +C44BCCZR#; 6000 N !
PARAMETER C44(BCC_A2,TI,MO:VA;0) 298.15 -142.90; 6000 N !
PARAMETER C44(BCC_A2,TI,NB:VA;0) 298.15 -41.54; 6000 N !
PARAMETER C44(BCC_A2,TI,NB:VA;1) 298.15 -41.95; 6000 N !
PARAMETER C44(BCC_A2,TI,SN:VA;0) 298.15 +59.75; 6000 N !
PARAMETER C44(BCC_A2,TI,SN:VA;1) 298.15 -94.38; 6000 N !
PARAMETER C44(BCC_A2,TI,TA:VA;0) 298.15 -51.96; 6000 N !
PARAMETER C44(BCC_A2,TI,ZR:VA;0) 298.15 +70.06; 6000 N !
PARAMETER C44(BCC_A2,TI,MO,NB:VA;0) 298.15 +9.72; 6000 N !
PARAMETER C44(BCC_A2,TI,MO,SN:VA;0) 298.15 +74.73; 6000 N !
PARAMETER C44(BCC_A2,TI,MO,TA:VA;0) 298.15 +5.27; 6000 N !
PARAMETER C44(BCC_A2,TI,MO,ZR:VA;0) 298.15 -44.96; 6000 N !
PARAMETER C44(BCC_A2,TI,NB,SN:VA;0) 298.15 +67.85; 6000 N !
PARAMETER C44(BCC_A2,TI,NB,TA:VA;0) 298.15 +4.25; 6000 N !
PARAMETER C44(BCC_A2,TI,NB,ZR:VA;0) 298.15 -55.29; 6000 N !
PARAMETER C44(BCC_A2,TI,SN,TA:VA;0) 298.15 +67.85; 6000 N !
PARAMETER C44(BCC_A2,TI,SN,ZR:VA;0) 298.15 +3.85; 6000 N !
PARAMETER C44(BCC_A2,TI,TA,ZR:VA;0) 298.15 -23.70; 6000 N !
LIST_OF_REFERENCES
NUMBER SOURCE
!
Raw
Ti-working database_v2_3_23_2017.tdb
$*************************************************************
$ The definition of the pure elements, vacancy and species
$-------------------------------------------------------------
$ TEMPERATURE_LIMIT 0 6000.00 !
ELEMENT /- ELECTRON_GAS 0.0000E+00 0.0000E+00 0.0000E+00!
ELEMENT MO BCC_A2 95.94 4589.0 28.56 !
ELEMENT NB BCC_A2 92.9064 5220.0 36.27 !
ELEMENT TA BCC_A2 180.9479 5681.872 41.4718 !
ELEMENT TI HCP_A3 4.7880E+01 4.8100E+03 3.0648E+01!
ELEMENT SN BCT_A5 1.1871E+02 6.3220E+03 5.1195E+01!
ELEMENT ZR HCP_A3 9.1224E+01 5.5663E+03 3.9181E+01!
ELEMENT VA VACUUM 0.0 0.0 0.0 !
$*************************************************************
$ The Gibbs energies of the elements
$ in the stable and metastable forms from SGTE
$---------------------------------------------------------------
$---------------------------------------------------------------
$ * TI *
$---------------------------------------------------------------
$---------------------------------------------------------------
FUNCTION GBCCTI 2.98150E+02 -1272.064+134.71418*T-25.5768*T*LN(T)
-6.63845E-04*T**2-2.78803E-07*T**3+7208*T**(-1); 1.15500E+03 Y
+6667.385+105.366379*T-22.3771*T*LN(T)+.00121707*T**2-8.4534E-07*T**3
-2002750*T**(-1); 1.94100E+03 Y
+26483.26-182.426471*T+19.0900905*T*LN(T)-.02200832*T**2
+1.228863E-06*T**3+1400501*T**(-1); 4.00000E+03 N REF:20 !
FUNCTION GHSERTI 2.98150E+02 -8059.921+133.615208*T-23.9933*T*LN(T)
-.004777975*T**2+1.06716E-07*T**3+72636*T**(-1); 9.00000E+02 Y
-7811.815+132.988068*T-23.9887*T*LN(T)-.0042033*T**2-9.0876E-08*T**3
+42680*T**(-1); 1.15500E+03 Y
+908.837+66.976538*T-14.9466*T*LN(T)-.0081465*T**2+2.02715E-07*T**3
-1477660*T**(-1); 1.94100E+03 Y
-124526.786+638.806871*T-87.2182461*T*LN(T)+.008204849*T**2
-3.04747E-07*T**3+36699805*T**(-1); 4.00000E+03 N REF:20 !
FUNCTION GFCCTI 2.98150E+02 +6000-.1*T+GHSERTI#;
6.00000E+03 N REF:20 !
FUNCTION GLIQTI 2.98150E+02 +12194.415-6.980938*T+GHSERTI#;
1.30000E+03 Y
+368610.36-2620.99904*T+357.005867*T*LN(T)-.155262855*T**2
+1.2254402E-05*T**3-65556856*T**(-1)+GHSERTI#; 1.94100E+03 Y
+104639.72-340.070171*T+40.9282461*T*LN(T)-.008204849*T**2
+3.04747E-07*T**3-36699805*T**(-1)+GHSERTI#; 6.00000E+03 N REF:20 !
$---------------------------------------------------------------
$---------------------------------------------------------------
$ * MO *
$---------------------------------------------------------------
FUNCTION GHSERMO 298.15 -7746.302+131.9197*T-23.56414*T*LN(T)
-.003443396*T**2+5.662834E-07*T**3+65812.39*T**(-1)
-1.309265E-10*T**4; 2896.00 Y
-30556.41+283.559746*T-42.63829*T*LN(T)
-4.849315E+33*T**(-9); 4000.00 N REF:20 !
FUNCTION GLIQMO 298.15 41831.347-14.694912*T+4.24519E-22*T**7
+GHSERMO; 2896.00 Y
34095.373-11.890046*T+4.849315E33*T**(-9)+GHSERMO;
4000.00 N REF:20 !
FUNCTION GFCCMO 298.15 15200+0.63*T+GHSERMO; 4000.00 N REF:20 !
FUNCTION GHCPMO 298.15 11550+GHSERMO; 4000.00 N REF:20 !
$---------------------------------------------------------------
$---------------------------------------------------------------
$ * NB *
$---------------------------------------------------------------
$---------------------------------------------------------------
FUNCTION GHSERNB 2.98140E+02 -8519.353+142.045475*T
-26.4711*T*LN(T)+2.03475E-04*T**2-3.5012E-07*T**3
+93399*T**(-1); 2.75000E+03 Y
-37669.3+271.720843*T-41.77*T*LN(T)+1.528238E+32*T**(-9);
6.00000E+03 N REF:20 !
FUNCTION GHEXTNB 2.98150E+02 -8519.35+142.048*T
-26.4711*T*LN(T)+2.03475E-04*T**2-3.50119E-07*T**3
+93398.8*T**(-1); 6.00000E+03 N REF:23 !
FUNCTION GLIQNB 298.15 29781.555-10.816417*T
-3.06098E-23*T**7+GHSERNB; 2750.00 Y
+30169.901-10.964695*T-1.52824E32*T**(-9)+GHSERNB;
6000.00 N REF:20 !
FUNCTION GFCCNB 298.15 +13500+1.7*T+GHSERNB;
6000.00 N REF:20 !
FUNCTION GHCPNB 298.15 +10000+2.4*T+GHSERNB;
6000.00 N REF:20 !
$---------------------------------------------------------------
$---------------------------------------------------------------
$ * SN *
$---------------------------------------------------------------
FUNCTION GHSERSN 100 -7958.517+122.765451*T-25.858*T*LN(T)
+5.1185E-04*T**2-3.192767E-06*T**3+18440*T**(-1); 250 Y
-5855.135+65.443315*T-15.961*T*LN(T)-.0188702*T**2
+3.121167E-06*T**3-61960*T**(-1); 505.08 Y
+2524.724+4.005269*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-8256.959+138.99688*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
FUNCTION GBCCSN 100 -3558.517+116.765451*T-25.858*T*LN(T)
+5.1185E-04*T**2-3.192767E-06*T**3+18440*T**(-1); 250 Y
-1455.135+59.443315*T-15.961*T*LN(T)-.0188702*T**2
+3.121167E-06*T**-61960*T**(-1); 505.08 Y
+6924.724-1.994731*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-3856.959+132.99688*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
FUNCTION GA12SN 100 -5958.517+122.765451*T-25.858*T*LN(T)
+5.1185E-04*T**2-3.192767E-06*T**3+18440*T**(-1); 250 Y
-3855.135+65.443315*T-15.961*T*LN(T)-.0188702*T**2
+3.121167E-06*T**3-61960*T**(-1); 505.08 Y
+4524.724+4.005269*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-6256.959+138.99688*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
FUNCTION GA13SN 100 -5958.517+122.765451*T-25.858*T*LN(T)
+5.1185E-04*T**2-3.192767E-06*T**3+18440*T**(-1); 250 Y
-3855.135+65.443315*T-15.961*T*LN(T)-.0188702*T**2
+3.121167E-06*T**3-61960*T**(-1); 505.08 Y
+4524.724+4.005269*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-6256.959+138.99688*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
FUNCTION GDIASN 100 -9579.608+114.007785*T-22.972*T*LN(T)
-.00813975*T**2+2.7288E-06*T**3+25615*T**(-1); 298.15 Y
-9063.001+104.84654*T-21.5750771*T*LN(T)-.008575282*T**2
+1.784447E-06*T**3-2544*T**(-1); 800 Y
-10909.351+147.396535*T-28.4512*T*LN(T); 3000 N REF20 !
FUNCTION GFCCSN 298.15 -345.135+56.983315*T-15.961*T*LN(T)
-.0188702*T**2+3.121167E-06*T**3-61960*T**(-1); 505.08 Y
+8034.724-4.454731*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-2746.959+130.53688*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
FUNCTION GHCPSN 298.15 -1955.135+57.797315*T-15.961*T*LN(T)
-.0188702*T**2+3.121167E-06*T**3-61960*T**(-1); 505.08 Y
+6424.724-3.640731*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-4356.959+131.35088*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
FUNCTION GHCPZN_S 298.15 -1950.135+57.797315*T-15.961*T*LN(T)
-.0188702*T**2+3.121167E-06*T**3-61960*T**(-1); 505.08 Y
+6429.724-3.640731*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-4351.959+131.35088*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
FUNCTION GLIQSN 100 -855.425+108.677684*T-25.858*T*LN(T)
+5.1185E-04*T**2-3.192767E-06*T**3+18440*T**(-1)
+1.47031E-18*T**7; 250 Y
+1247.957+51.355548*T-15.961*T*LN(T)-.0188702*T**2
+3.121167E-06*T**3-61960*T**(-1)+1.47031E-18*T**7; 505.08 Y
+9496.31-9.809114*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1); 800 Y
-1285.372+125.182498*T-28.4512*T*LN(T); 3000 N REF20 !
FUNCTION GA7SN 100 -5923.517+122.765451*T-25.858*T*LN(T)
+5.1185E-04*T**2-3.192767E-06*T**3+18440*T**(-1); 250 Y
-3820.135+65.443315*T-15.961*T*LN(T)-.0188702*T**2
+3.121167E-06*T**3-61960*T**(-1); 505.08 Y
+4559.724+4.005269*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-6221.959+138.99688*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
FUNCTION GA6SN 298.15 -468.135+57.181195*T-15.961*T*LN(T)
-.0188702*T**2+3.121167E-06*T**3-61960*T**(-1); 505.08 Y
+7911.724-4.256851*T-8.2590486*T*LN(T)-.016814429*T**2
+2.623131E-06*T**3-1081244*T**(-1)-1.2307E+25*T**(-9); 800 Y
-2869.959+130.73476*T-28.4512*T*LN(T)-1.2307E+25*T**(-9);
3000 N REF20 !
$---------------------------------------------------------------
$---------------------------------------------------------------
$ * TA *
$---------------------------------------------------------------
FUNCTION GHSERTA 2.98150E+02 -7285.889+119.139858*T
-23.7592624*T*LN(T)-.002623033*T**2+1.70109E-07*T**3
-3293*T**(-1); 1.30000E+03 Y
-22389.955+243.88676*T-41.137088*T*LN(T)+.006167572*T**2
-6.55136E-07*T**3+2429586*T**(-1); 2.50000E+03 Y
+229382.886-722.59722*T+78.5244752*T*LN(T)-.017983376*T**2
+1.95033E-07*T**3-93813648*T**(-1); 3.25800E+03 Y
-963392.734+2773.7774*T-337.227976*T*LN(T)+.039791303*T**2
-9.74251E-07*T**3+5.09949511E+08*T**(-1);
6.00000E+03 N REF:20 !
FUNCTION GFCCTA 2.98150E+02 +16000+1.7*T+GHSERTA#;
6.00000E+03 N REF:20 !
FUNCTION GHCPTA 2.98150E+02 +12000+2.4*T+GHSERTA#;
6.00000E+03 N REF:20 !
FUNCTION GLIQTA 2.98150E+02 +29160.975-7.578729*T+GHSERTA#;
1.00000E+03 Y
+51170.228-181.121652*T+23.7872147*T*LN(T)-.009707033*T**2
+4.4449E-07*T**3-3520045*T**(-1)+GHSERTA#; 1.30000E+03 Y
+66274.294-305.868555*T+41.1650403*T*LN(T)-.018497638*T**2
+1.269735E-06*T**3-5952924*T**(-1)+GHSERTA#; 2.50000E+03 Y
-185498.547+660.615425*T-78.4965229*T*LN(T)+.00565331*T**2
+4.19566E-07*T**3+90290310*T**(-1)+GHSERTA#; 3.29000E+03 Y
+1036069.47-2727.38037*T+320.319132*T*LN(T)-.043117795*T**2
+1.055148E-06*T**3-5.54714342E+08*T**(-1)+GHSERTA#;
6.00000E+03 N REF:20 !
FUNCTION TATIB2 2.98150E+02 2500; 6.00000E+03 N REF:25 !
$---------------------------------------------------------------
$---------------------------------------------------------------
$ * ZR *
$---------------------------------------------------------------
$---------------------------------------------------------------
FUNCTION GLIQZR 2.98140E+02 +18147.69-9.080812*T
+1.6275E-22*T**7+GHSERZR#; 2.12800E+03 Y
+17804.661-8.911574*T+1.342895E+31*T**(-9)+GHSERZR#;
6.00000E+03 N REF:20 !
FUNCTION GBCCZR 2.98140E+02 -525.539+124.9457*T
-25.607406*T*LN(T)-3.40084E-04*T**2-9.729E-09*T**3
+25233*T**(-1)-7.6143E-11*T**4; 2.12800E+03 Y
-30705.955+264.284163*T-42.144*T*LN(T)+1.276058E+32*T**(-9);
6.00000E+03 N REF:20 !
FUNCTION GHSERZR 1.30000E+02 -7827.595+125.64905*T
-24.1618*T*LN(T)-.00437791*T**2+34971*T**(-1);
2.12800E+03 Y
-26085.921+262.724183*T-42.144*T*LN(T)-1.342895E+31*T**(-9);
6.00000E+03 N REF:20 !
$---------------------------------------------------------------
FUNCTION UN_ASS 298.15 0; 300 N !
$---------------------------------------------------------------
$*************************************************************
TYPE_DEFINITION % SEQ * !
TYPE_DEFINITION G SEQ * !
DEFINE_SYSTEM_DEFAULT SPECIE 6 !
DEFAULT_COMMAND DEF_SYS_ELEMENT VA !
$---------------------------------------------------------------
$*************************************************************
$*************************************************************
$---------------------------------------------------------------
PHASE LIQUID % 1 1.0 !
CONSTITUENT LIQUID :MO,TA,NB,SN,TI,ZR: !
PARAMETER G(LIQUID,TI;0) 298.15 GLIQTI#; 6000.00 N REF:20 !
PARAMETER G(LIQUID,MO;0) 298.15 GLIQMO; 6000.00 N REF:20 !
PARAMETER G(LIQUID,NB;0) 298.15 GLIQNB; 6000.00 N REF:20 !
PARAMETER G(LIQUID,SN;0) 298.15 GLIQSN; 6000.00 N REF:20 !
PARAMETER G(LIQUID,TA;0) 298.15 GLIQTA#; 6000.00 N REF:20 !
PARAMETER G(LIQUID,ZR;0) 298.15 +GLIQZR#; 6000.00 N REF:20 !
PARAMETER G(LIQUID,MO,TI;0) 298.15 -9000.0+2*T;
6000.00 N REF:25 !
PARAMETER G(LIQUID,NB,TI;0) 298.15 +7406.1; 6000.00 N REF:23 !
PARAMETER G(LIQUID,SN,TI;0) 298.15 -91598.90-0.9416*T;
6000.00 N REF:29 !
PARAMETER G(LIQUID,SN,TI;1) 298.15 45682.64-12.1045*T;
6000.00 N REF:29 !
PARAMETER G(LIQUID,TA,TI;0) 298.15 +1000; 6000.00 N REF:25 !
PARAMETER G(LIQUID,TA,TI;1) 298.15 -7000; 6000.00 N REF:25 !
PARAMETER G(LIQUID,TI,ZR;0) 298.15 -967.66; 6000.00 N REF:22 !
PARAMETER G(LIQUID,MO,NB;0) 298.15 15253.7; 6000.00 N REF:21 !
PARAMETER G(LIQUID,MO,NB;1) 298.15 10594.2; 6000.00 N REF:21 !
PARAMETER G(LIQUID,MO,TA;0) 298.15 13978.9; 6000.00 N REF:21 !
PARAMETER G(LIQUID,MO,TA;1) 298.15 577.5; 6000.00 N REF:21 !
PARAMETER G(LIQUID,MO,ZR;0) 298.15 -24055.120+8.146158*T;
6000.00 N REF:26 !
PARAMETER G(LIQUID,MO,ZR;1) 298.15 -5132.1665+4.8041224*T;
6000.00 N REF:26 !
PARAMETER G(LIQUID,NB,TA;0) 298.15 0; 6000.00 N REF:21 !
PARAMETER G(LIQUID,NB,ZR;0) 298.15 10311; 6000.00 N REF:28 !
PARAMETER G(LIQUID,NB,ZR;1) 298.15 6709; 6000.00 N REF:28 !
PARAMETER G(LIQUID,SN,TA;0) 298.15 -17118; 6000 N !
PARAMETER G(LIQUID,TA,ZR;0) 298.15 13832.1; 6000.00 N REF:27 !
PARAMETER G(LIQUID,TA,ZR;1) 298.15 -7150; 6000.00 N REF:27 !
$---------------------------------------------------------------
PHASE BCC_A2 % 2 1 3 !
CONSTITUENT BCC_A2 :MO,TA,NB,SN,TI,ZR:VA: !
PARAMETER G(BCC_A2,TI:VA;0) 298.15 +GBCCTI; 6000.0 N REF:20 !
PARAMETER G(BCC_A2,MO:VA;0) 298.15 +GHSERMO; 6000.00 N REF:20 !
PARAMETER G(BCC_A2,NB:VA;0) 298.15 +GHSERNB; 6000.00 N REF:20 !
PARAMETER G(BCC_A2,SN:VA;0) 100 +GBCCSN#; 3000.00 N REF:20 !
PARAMETER G(BCC_A2,TA:VA;0) 298.15 +GHSERTA; 6000.00 N REF:20 !
PARAMETER G(BCC_A2,ZR:VA;0) 298.15 +GBCCZR; 6000.00 N REF:20 !
PARAMETER G(BCC_A2,MO,TI:VA;0) 298.15 2000.0;
6000.00 N REF:25 !
PARAMETER G(BCC_A2,MO,TI:VA;1) 298.15 -2000.0;
6000.00 N REF:25 !
PARAMETER G(BCC_A2,NB,TI:VA;0) 298.15 +13045.3;
6000.00 N REF:23 !
PARAMETER G(BCC_A2,SN,TI:VA;0) 298.15 -142089.52+28.14226*T;
6000.00 N REF:29 !
PARAMETER G(BCC_A2,SN,TI:VA;1) 298.15 41211.467;
6000.00 N REF:29 !
PARAMETER G(BCC_A2,TA,TI:VA;0) 298.15 12000;
6000.00 N REF:25 !
PARAMETER G(BCC_A2,TA,TI:VA;1) 298.15 -2500;
6000.00 N REF:25 !
PARAMETER G(BCC_A2,TI,ZR:VA;0) 298.15 -4346.16+5.48903*T;
6000.00 N REF:22 !
PARAMETER G(BCC_A2,MO,NB:VA;0) 298.15 -68202.6+29.85596*T;
6000.00 N REF:21 !
PARAMETER G(BCC_A2,MO,NB:VA;1) 298.15 8201.3;
6000.00 N REF:21 !
PARAMETER G(BCC_A2,MO,TA:VA;0) 298.15 -75129.2+30*T;
6000.00 N REF:21 !
PARAMETER G(BCC_A2,MO,TA:VA;1) 298.15 6039.24;
6000.00 N REF:21 !
PARAMETER G(BCC_A2,MO,ZR:VA;0) 298.15 +17935.985+3.102*T;
6000.00 N REF:26 !
PARAMETER G(BCC_A2,MO,ZR:VA;1) 298.15 -990.9911+4.299*T;
6000.00 N REF:26 !
PARAMETER G(BCC_A2,NB,TA:VA;0) 298.15 1298.02870;
6000.00 N REF:21 !
PARAMETER G(BCC_A2,NB,ZR:VA;0) 298.15 +15911+3.35*T;
6000.00 N REF:28 !
PARAMETER G(BCC_A2,NB,ZR:VA;1) 298.15 +3919-1.091*T;
6000.00 N REF:28 !
PARAMETER G(BCC_A2,SN,TA:VA;0) 298.15 +70451; 6000 N !
PARAMETER G(BCC_A2,SN,TA:VA;1) 298.15 +112237; 6000 N !
PARAMETER G(BCC_A2,ZR,TA:VA;0) 298.15 29499.6+2.6723*T;
6000.00 N REF:27 !
PARAMETER G(BCC_A2,ZR,TA:VA;1) 298.15 -4396.2+4.4302*T;
6000.00 N REF:27 !
PARAMETER G(BCC_A2,ZR,TA:VA;2) 298.15 -6353.3+4.9066*T;
6000.00 N REF:27 !
PARAMETER G(BCC_A2,MO,TA,TI:VA;0) 298.15 0; 6000.00 N !
PARAMETER G(BCC_A2,MO,TA,TI:VA;1) 298.15 0; 6000.00 N !
PARAMETER G(BCC_A2,MO,TA,TI:VA;2) 298.15 -1.5473118E+05;
6000.00 N !
PARAMETER G(BCC_A2,NB,TA,TI:VA;0) 2.98150E+02 -1.3660332E+05;
6.00000E+03 N !
PARAMETER G(BCC_A2,NB,TA,TI:VA;1) 2.98150E+02 -1.3660269E+05;
6.00000E+03 N !
PARAMETER G(BCC_A2,NB,TA,TI:VA;2) 2.98150E+02 0;
6.00000E+03 N !
$---------------------------------------------------------------
PHASE HCP_A3 % 2 1 .5 !
CONSTITUENT HCP_A3 :NB,TI%,SN,ZR,TA,MO : VA% : !
PARAMETER G(HCP_A3,TI:VA;0) 298.15 +GHSERTI#; 4000.00 N REF:20 !
PARAMETER G(HCP_A3,MO:VA;0) 298.15 +GHCPMO; 5000.00 N REF:20 !
PARAMETER G(HCP_A3,NB:VA;0) 298.15 +GHCPNB#;
6000.00 N REF:20 !
PARAMETER G(HCP_A3,SN:VA;0) 298.15 +GHCPSN#; 3000 N REF:20 !
PARAMETER G(HCP_A3,TA:VA;0) 298.15 +GHCPTA#; 6000.00 N REF:20 !
PARAMETER G(HCP_A3,ZR:VA;0) 298.15 +GHSERZR#; 6000.00 N REF:20 !
PARAMETER G(HCP_A3,MO,TI:VA;0) 298.15 22760-6*T;
6000.00 N REF:25 !
PARAMETER G(HCP_A3,NB,TI:VA;0) 298.15 +11742.4;
6000.00 N REF:23 !
PARAMETER G(HCP_A3,SN,TI:VA;0) 298.15 -127549.582+23.2048828*T;
6000.00 N REF:29 !
PARAMETER G(HCP_A3,SN,TI:VA;1) 298.15 +64500.46+7.7566*T;
6000.00 N REF:29 !
PARAMETER G(HCP_A3,SN,TI:VA;2) 298.15 +31287.55;
6000.00 N REF:29 !
PARAMETER G(HCP_A3,TA,TI:VA;0) 298.15 8500;
6000.00 N REF:25 !
PARAMETER G(HCP_A3,TI,ZR:VA;0) 298.15 +5133.02;
6000.00 N REF:22 !
PARAMETER G(HCP_A3,MO,ZR:VA;0) 298.15 +26753.79+4.556*T;
6000.00 N REF:26 !
PARAMETER G(HCP_A3,NB,ZR:VA;0) 298.15 24411;
6000.00 N REF:28 !
PARAMETER G(HCP_A3,ZR,TA:VA;0) 298.15 +30051.7;
6000.00 N REF:27 !
$---------------------------------------------------------------
TYPE_DEFINITION * GES A_P_D FCC_A1 MAGNETIC -3.0 2.80000E-01 !
PHASE FCC_A1 %* 2 1 1 !
CONSTITUENT FCC_A1 :MO,TI,SN,TA,ZR,NB : VA% : !
PARAMETER G(FCC_A1,TI:VA;0) 298.15 +GFCCTI; 4000.00 N REF:20 !
PARAMETER G(FCC_A1,MO:VA;0) 298.15 +GFCCMO; 5000.00 N REF:20 !
PARAMETER G(FCC_A1,NB:VA;0) 298.15 +GFCCNB; 6000.00 N REF:20 !
PARAMETER G(FCC_A1,TA:VA;0) 298.15 +GFCCTA; 6000.00 N REF:20 !
PARAMETER G(FCC_A1,SN:VA;0) 298.15 +GFCCSN#; 3000 N REF:20 !
PARAMETER G(FCC_A1,MO,TI:VA;0) 298.15 16500.0;
6000.00 N REF:25 !
PARAMETER G(FCC_A1,TA,TI:VA;0) 298.15 8500;
6000.00 N REF:25 !
$---------------------------------------------------------------
PHASE AL3M_D022 % 2 3 1 !
CONSTITUENT AL3M_D022 :TI,MO : TA,TI,MO : !
PARAMETER G(AL3M_D022,TI:TI;0) 298.15 +4*GFCCTI#;
6000.00 N REF:25 !
PARAMETER G(AL3M_D022,MO:MO;0) 298.15 +4*GFCCMO#;
6000.00 N REF:25 !
PARAMETER G(AL3M_D022,TI:MO;0) 298.15 GFCCMO+3.0*GFCCTI;
6000.00 N REF:25 !
PARAMETER G(AL3M_D022,MO:TI;0) 298.15 3*GFCCMO+GFCCTI;
6000.00 N REF:25 !
PARAMETER G(AL3M_D022,TI:TA;0) 298.15 +3*GFCCTI#+GFCCTA#;
6000.00 N REF:25 !
$---------------------------------------------------------------
TYPE_DEFINITION & GES A_P_D ALM_D019 MAGNETIC -3.0 2.80000E-01 !
PHASE ALM_D019 %& 2 3 1 !
CONSTITUENT ALM_D019 :MO,TA,TI% : MO,TA,TI : !
PARAMETER G(ALM_D019,TI:TI;0) 298.15 +4.0+4.0*GHSERTI#;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,TA:MO;0) 298.15 0; 6000 N!
PARAMETER G(ALM_D019,MO:TA;0) 298.15 0; 6000 N!
PARAMETER G(ALM_D019,MO:MO;0) 298.15 +4.0*GHCPMO#;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,TA:TA;0) 298.15 +4.0*GHCPTA#;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,TI:MO;0) 298.15 +17072.0-4.5*T
+GHCPMO+3.0*GHSERTI; 6000.00 N REF:25 !
PARAMETER G(ALM_D019,MO:TI;0) 298.15 +17072.0-4.5*T
+3.0*GHCPMO+GHSERTI; 6000.00 N REF:25 !
PARAMETER G(ALM_D019,TI:TA;0) 298.15 +6376+3.0*GHSERTI#
+GHCPTA#; 6000.00 N REF:25 !
PARAMETER G(ALM_D019,TA:TI;0) 298.15 +6376+3.0*GHCPTA#
+GHSERTI#; 6000.00 N REF:25 !
PARAMETER G(ALM_D019,MO,TI:MO;0) 298.15 +51212-13.5*T;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,MO,TI:TI;0) 298.15 +51212-13.5*T;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,MO:MO,TI;0) 298.15 +5692-1.5*T;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,TI:MO,TI;0) 298.15 +5692-1.5*T;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,TA,TI:TA;0) 298.15 +19128;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,TA,TI:TI;0) 298.15 +19128;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,TA:TA,TI;0) 298.15 2128;
6000.00 N REF:25 !
PARAMETER G(ALM_D019,TI:TA,TI;0) 298.15 +2128;
6000.00 N REF:25 !
$---------------------------------------------------------------
TYPE_DEFINITION ' GES A_P_D ALTI MAGNETIC -1.0 4.00000E-01 !
PHASE ALTI %' 2 1 1 !
CONSTITUENT ALTI :MO,TA,TI : MO,TA,TI% : !
PARAMETER G(ALTI,TI:TI;0) 298.15 +2*GFCCTI#;
6000.00 N REF:25 !
PARAMETER G(ALTI,MO:MO;0) 298.15 +2*GFCCMO#;
6000.00 N REF:25 !
PARAMETER G(ALTI,TA:TA;0) 298.15 +2*GFCCTA#;
6000.00 N REF:25 !
PARAMETER G(ALTI,TI:MO;0) 298.15 8250+GFCCMO+GFCCTI;
6000.00 N REF:25 !
PARAMETER G(ALTI,MO:TI;0) 298.15 8250+GFCCMO+GFCCTI;
6000.00 N REF:25 !
PARAMETER G(ALTI,TI:TA;0) 298.15 +4250+GFCCTI#+GFCCTA#;
6000.00 N REF:25 !
PARAMETER G(ALTI,TA:TI;0) 298.15 +4250+GFCCTA#+GFCCTI#;
6000.00 N REF:25 !
PARAMETER G(ALTI,MO,TI:MO;0) 298.15 8250;
6000.00 N REF:25 !
PARAMETER G(ALTI,MO,TI:TI;0) 298.15 8250;
6000.00 N REF:25 !
PARAMETER G(ALTI,MO:MO,TI;0) 298.15 8250;
6000.00 N REF:25 !
PARAMETER G(ALTI,TI:MO,TI;0) 298.15 8250;
6000.00 N REF:25 !
PARAMETER G(ALTI,TA,TI:TA;0) 298.15 4250;
6000.00 N REF:25 !
PARAMETER G(ALTI,TA,TI:TI;0) 298.15 4250;
6000.00 N REF:25 !
PARAMETER G(ALTI,TA:TA,TI;0) 298.15 4250;
6000.00 N REF:25 !
PARAMETER G(ALTI,TI:TA,TI;0) 298.15 4250;
6000.00 N REF:25 !
$--------------------------------------------------------------
TYPE_DEFINITION ) GES AMEND_PHASE_DESCRIPTION BCC_B2 DIS_PART BCC_A2,,,!
PHASE BCC_B2 %) 3 .5 .5 3 !
CONSTITUENT BCC_B2 :MO,NB,TA,SN,TI,ZR : MO,NB,TA,SN,TI,ZR : VA : !
PARAMETER G(BCC_B2,MO:MO:VA;0) 298.15 0; 6000 N REF:25!
PARAMETER G(BCC_B2,TA:TA:VA;0) 298.15 0; 6000 N REF:25 !
PARAMETER G(BCC_B2,TI:TI:VA;0) 298.15 0; 6000 N REF:25 !
PARAMETER G(BCC_B2,TI:MO:VA;0) 298.15 10000.0;
6000.00 N REF:25 !
PARAMETER G(BCC_B2,MO:TI:VA;0) 298.15 10000.0;
6000.00 N REF:25 !
PARAMETER G(BCC_B2,TI:TA:VA;0) 298.15 +5000.0;
6000.00 N REF:25 !
PARAMETER G(BCC_B2,TA:TI:VA;0) 298.15 +5000.0;
6000.00 N REF:25 !
$---------------------------------------------------------------
PHASE BCT_A5 % 1 1.0 !
CONSTITUENT BCT_A5 :TI,SN : !
PARAMETER G(BCT_A5,TI;0) 298.15 +4602.2+GHSERTI#;
3000.00 N REF:20 !
PARAMETER G(BCT_A5,SN;0) 100 +GHSERSN#; 3000 N REF:20 !
PARAMETER G(BCT_A5,SN,TI:VA;0) 298.15 50000;
6000.00 N REF:29 !
$---------------------------------------------------------------
PHASE CBCC_A12 % 2 1 1 !
CONSTITUENT CBCC_A12 :TI,SN : VA : !
PARAMETER G(CBCC_A12,TI:VA;0) 298.15 +4602.2+GHSERTI#;
6000.00 N REF:20 !
PARAMETER G(CBCC_A12,SN:VA;0) 100 +GA12SN#; 3000 N REF:20 !
$---------------------------------------------------------------
PHASE CUB_A13 % 2 1 1 !
CONSTITUENT CUB_A13 :TI,SN : VA : !
PARAMETER G(CUB_A13,TI:VA;0) 298.15 +7531.2+GHSERTI#;
6000.00 N REF:20 !
PARAMETER G(CUB_A13,SN:VA;0) 100 +GA13SN#; 3000 N REF:20 !
$---------------------------------------------------------------
PHASE DIAMOND_A4 % 1 1.0 !
CONSTITUENT DIAMOND_A4 :TI,SN : !
PARAMETER G(DIAMOND_A4,TI;0) 298.15 +25000+GHSERTI#;
6000.00 N REF:20 !
PARAMETER G(DIAMOND_A4,SN;0) 100 +GDIASN; 3000 N REF:20 !
$---------------------------------------------------------------
PHASE LAVES_C14 % 2 2 1 !
CONSTITUENT LAVES_C14 :TI : TI% : !
PARAMETER G(LAVES_C14,TI:TI;0) 298.15 +15000+3*GHSERTI#;
6000.00 N REF:20 !
$---------------------------------------------------------------
PHASE LAVES_C15 % 2 2 1 !
CONSTITUENT LAVES_C15 :TI,MO,ZR : TI,MO,ZR : !
PARAMETER G(LAVES_C15,TI:TI;0) 298.15 +15000+3*GHSERTI#;
6.00000E+03 N REF:24!
PARAMETER G(LAVES_C15,MO:MO;0) 298.15 +3*GHSERMO#+15000;
6000 N REF:26 !
PARAMETER G(LAVES_C15,ZR:ZR;0) 298.15 +3*GHSERZR#+15000;
6000 N REF:26 !
PARAMETER G(LAVES_C15,TI:MO;0) 298.15 +GHSERMO#+2*GHSERTI#
+15000; 6000 N REF:24 !
PARAMETER G(LAVES_C15,MO:TI;0) 298.15 +2*GHSERMO#+GHSERTI#
+15000; 6000 N REF:24 !
PARAMETER G(LAVES_C15,TI:ZR;0) 298.15 +2*GHSERTI#+GHSERZR#
+9000; 6000 N REF:24 !
PARAMETER G(LAVES_C15,ZR:TI;0) 298.15 +GHSERTI#+2*GHSERZR#
+15000; 6000 N REF:24 !
PARAMETER G(LAVES_C15,MO:ZR;0) 298.15 +2*GHSERMO#+GHSERZR#
-21734.78+0.1441789*T; 6000 N REF:26 !
PARAMETER G(LAVES_C15,ZR:MO;0) 298.15 +GHSERMO#+2*GHSERZR#
+21734.78-0.1441789*T; 6000 N REF:26 !
PARAMETER G(LAVES_C15,MO:MO,ZR;0) 298.15 +60000; 6000 N REF:26 !
PARAMETER G(LAVES_C15,ZR:MO,ZR;0) 298.15 +60000; 6000 N REF:26 !
PARAMETER G(LAVES_C15,MO,ZR:MO;0) 298.15 +100000; 6000 N REF:26 !
PARAMETER G(LAVES_C15,MO,ZR:ZR;0) 298.15 +100000; 6000 N REF:26 !
PARAMETER G(LAVES_C15,TI:MO,ZR;0) 298.15 +60000; 6000 N REF:27 !
PARAMETER G(LAVES_C15,MO,ZR:TI;0) 298.15 +100000; 6000 N REF:27 !
$---------------------------------------------------------------
PHASE OMEGA % 2 1 .5 !
CONSTITUENT OMEGA :NB,TI% : VA% : !
PARAMETER G(OMEGA,ZR;0) 298.15 -8878.082+144.432234*T
-26.8556*T*LN(T)-.002799446*T**2+38376*T**(-1); 2128 Y
-29500.524+265.290858*T-42.144*T*LN(T)
+7.17445E+31*T**(-9); 6000 N REF20 !
PARAMETER G(OMEGA,TI:VA;0) 298.15 1886.7-0.15161*T+GHSERTI#;
4.00000E+03 N REF:23 !
PARAMETER G(OMEGA,NB:VA;0) 2.98150E+02 15000+2.4*T++GHSERNB#;
6.00000E+03 N REF:23 !
PARAMETER G(OMEGA,NB,TI:VA;0) 298.15 -3775.9;
6000.00 N REF:23 !
$---------------------------------------------------------------
PHASE SI3TI5 % 3 2 3 3 !
CONSTITUENT SI3TI5 :TI : TI : TI : !
PARAMETER G(SI3TI5,TI:TI:TI;0) 298.15 +40000+20*T+8*GHSERTI#;
6000.00 N REF:20 !
$---------------------------------------------------------------
PHASE ORTHORHOMBIC_A20 % 1 1.0 !
CONSTITUENT ORTHORHOMBIC_A20 :ZR : !
PARAMETER G(ORTHORHOMBIC_A20,ZR;0) 298.15 +4474.461+124.9457*T
-25.607406*T*LN(T)-3.40084E-04*T**2-9.729E-09*T**3
+25233*T**(-1)-7.6143E-11*T**4; 2128 Y
-25705.955+264.284163*T-42.144*T*LN(T)
+1.276058E+32*T**(-9); 6000 N REF:20 !
$---------------------------------------------------------------
PHASE TETRAGONAL_U % 1 1.0 !
CONSTITUENT TETRAGONAL_U :ZR : !
PARAMETER G(TETRAGONAL_U,ZR;0) 298.15 +4474.461+124.9457*T
-25.607406*T*LN(T)-3.40084E-04*T**2-9.729E-09*T**3
+25233*T**(-1)-7.6143E-11*T**4; 2128 Y
-25705.955+264.284163*T-42.144*T*LN(T)
+1.276058E+32*T**(-9); 6000 N REF:20 !
$---------------------------------------------------------------
PHASE HCP_ZN % 2 1 .5 !
CONSTITUENT HCP_ZN :SN : VA : !
PARAMETER G(HCP_ZN,SN:VA;0) 298.15 +GHCPZN_S#; 3000 N REF:20 !
$---------------------------------------------------------------
PHASE TA3SN % 2 3 1 !
CONSTITUENT TA3SN :TA : SN : !
PARAMETER G(TA3SN,TA:SN;0) 298.15
-6.8843951E+04-6.0000000E+00*T+3*GHSERTA#+GHSERSN#; 3000 N !
$---------------------------------------------------------------
PHASE TASN2 % 2 1 2 !
CONSTITUENT TASN2 :TA : SN : !
PARAMETER G(TASN2,TA:SN;0) 298.15
-2.9678180E+04-4.2015586E+00*T+GHSERTA#+2*GHSERSN#; 3000 N !
$---------------------------------------------------------------
PHASE TI6SN5 % 2 5 6 !
CONSTITUENT TI6SN5 :SN : TI : !
PARAMETER G(TI6SN5,SN:TI;0) 298.15
-468938.25+5.3729*T+6*GHSERTI#+5*GHSERSN#; 3000 N REF:29 !
$---------------------------------------------------------------
PHASE TI2SN3 % 2 3 2 !
CONSTITUENT TI2SN3 :SN : TI : !
PARAMETER G(TI2SN3,SN:TI;0) 298.15
-173931.75+7.82593*T+2*GHSERTI#+3*GHSERSN#; 3000 N REF:29 !
$---------------------------------------------------------------
PHASE TI2SN % 2 1 2 !
CONSTITUENT TI2SN :SN,VA : TI,VA : !
PARAMETER G(TI2SN,SN:TI;0) 298.15
-122344.77+6.0034*T+2*GHSERTI+GHSERSN; 3000 N REF:29 !
PARAMETER G(TI2SN,VA:TI;0) 298.15
+10000+2*GHSERTI; 3000 N REF:29 !
PARAMETER G(TI2SN,SN:VA;0) 298.15
+5000+GHSERSN; 3000 N REF:29 !
PARAMETER G(TI2SN,VA:VA;0) 298.15 +300000; 3000 N REF:29 !
PARAMETER G(TI2SN,SN,VA:TI;0) 298.15 -34085.17; 3000 N REF:29 !
PARAMETER G(TI2SN,SN:TI,VA;0) 298.15
-49803.91+24.4710*T; 3000 N REF:29 !
$---------------------------------------------------------------
PHASE SNTI3 % 2 1 3 !
CONSTITUENT SNTI3 :SN,VA : TI : !
PARAMETER G(SNTI3,SN:TI;0) 298.15
-141133.07+1.1272*T+3*GHSERTI#+GHSERSN#; 3000 N REF:29 !
PARAMETER G(SNTI3,VA:TI;0) 298.15
15000+3*GHSERTI; 3000 N REF:29 !
$---------------------------------------------------------------
PHASE TI5SN3 % 3 3 5 1 !
CONSTITUENT TI5SN3 :SN : TI : VA : !
PARAMETER G(TI5SN3,SN:TI:VA;0) 298.15
-330186.45+5.3066*T+5*GHSERTI#+3*GHSERSN#; 3000 N REF:29 !
$---------------------------------------------------------------
PHASE TETRAGONAL_A6 % 1 1.0 !
CONSTITUENT TETRAGONAL_A6 :SN : !
PARAMETER G(TETRAGONAL_A6,SN;0) 298.15 +GA6SN#; 3000 N REF:20 !
$---------------------------------------------------------------
PHASE RHOMBOHEDRAL_A7 % 1 1.0 !
CONSTITUENT RHOMBOHEDRAL_A7 :SN : !
PARAMETER G(RHOMBOHEDRAL_A7,SN;0) 100 +GA7SN#; 3000 N REF:20 !
$*************************************************************
$ DATABASE_INFO FOR THE Mo_Nb_Ta_TI_ZR SYSTEM !
LIST_OF_REFERENCES
NUMBER SOURCE
20 'A.T. Dinsdale, SGTE Data for Pure Elements, CALPHAD.
15 (1991) 317–425. '
21 'W. Xiong, Y. Du, Y. Liu, B.Y. Huang, H.H. Xu, H.L. Chen,
et al., Thermodynamic assessment of the Mo-Nb-Ta system,
Calphad-Computer Coupling Phase Diagrams Thermochem. 28
(2004) 133–140.'
22 'K.C.H. Kumar, P. Wollants, L. Delaey, Thermodynamic
assessment of the Ti-Zr system and calculation of the
Nb-Ti-Zr phase-diagram, J. Alloys Compd. 206 (1994) 121–127.'
23 'Y.L. Zhang, H.S. Liu, Z.P. Jin, Thermodynamic assessment
of the Nb-Ti system, Calphad-Computer Coupling Phase
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24 'S. Kar, D.M. Lipkin, A CALPHAD-based phase equilibrium model
of Mo-Ti-Zr-C, in: TMS 2008 Annu. Meet. Suppl. Proceedings,
Vol 2 Mater. Charact. Comput. Model., Minerals, Metals &
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25 'I. Ansara, A.T. Dinsdale, M.H. Rand, COST 507:
thermochemical database for light metal alloys,
European Communities, Brussels and Luxembourg, 1998.'
26 'R.J. Perez, B. Sundman, Thermodynamic assessment of the Mo-Zr
binary phase diagram, Calphad-Computer Coupling Phase Diagrams
Thermochem. 27 (2003) 253–262.'
27 'A.F. Guillermet, Phase-diagram and thermochemical properties
of the Zr-Ta system - an assessment based on Gibbs energy
modeling, J. Alloys Compd. 226 (1995) 174–184.'
28 'A.F. Guillermet, Thermodynamic analysis of the stable phases
in the Zr-Nb system and calculation of the phase-diagram,
Zeitschrift Fur Met. 82 (1991) 478–487.'
29 'F. Yin, J.-C. Tedenac, and F. Gascoin, Thermodynamic modelling
of the Ti–Sn system and calculation of the Co–Ti–Sn system,
Calphad, vol. 31, no. 3, pp. 370–379, Sep. 2007.'
30 'N. Subasic, Thermodynamic evaluation of Sn-Zr phase diagram,
Calphad, vol. 22, no. 2, pp. 157–165, Jun. 1998.'
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