Comments (4)
richardotis
commented on June 24, 2024
Is it possible for you to share the TDB file?
from pycalphad.
yaomz16
commented on June 24, 2024
$ Database extracted from UNKNOWN_1665597416664 2022-10-12 14:04
ELEMENT VA VACUUM 0.0000E+00 0.0000E+00 0.0000E+00 !
ELEMENT K BCC_A2 3.9098E+01 7.0835E+03 6.4672E+01 !
ELEMENT LI BCC_A2 6.9410E+00 4.6233E+03 2.9095E+01 !
ELEMENT NA BCC_A2 2.2990E+01 6.4475E+03 5.1447E+01 !
SPECIES K1LI1 K1LI1 !
SPECIES K1NA1 K1NA1 !
SPECIES K2 K2 !
SPECIES LI1NA1 LI1NA1 !
SPECIES LI2 LI2 !
SPECIES NA2 NA2 !
DEFINE_SYSTEM_DEFAULT SPECIES 2 !
DEFAULT_COMMAND DEFINE_SYSTEM_ELEMENT VA !
TYPE_DEF % SEQ * !
TYPE_DEF 0e00e1a1-a7b2-41e8-9dec-752a45f7d339 !
TYPE_DEF ba15487c-c900-4e6d-96b7-6ee69a970bbf !
TYPE_DEF f9ecb5ef-13f3-4897-b642-f5d73f6287cc !
FUNCTION F11999T 298.15 +82666.7287-18.8597118*T
-21.13652*T*LN(T)+3.263815E-4*T**2-4.88193833E-8*T**3
+8623*T**-1; 2100 Y
+95214.8989-58.7763876*T-16.47469*T*LN(T)+1.8283925E-4*T**2
-1.181286E-7*T**3-4900225.5*T**-1; 4500 Y
+330899.458-746.725542*T+65.78716*T*LN(T)-0.012648195*T**2
+2.58849667E-7*T**3-1.323186E8*T**-1; 7400 Y
-586517.642+917.252814*T-121.1246*T*LN(T)+0.0043326875*T**2
-3.13419333E-8*T**3+7.14826E8*T**-1; 7400.01 N !
FUNCTION F12005T 298.15 +159708.142+13.3177741*T
-36.16766*T*LN(T)-0.002080635*T**2+2.01223167E-7*T**3
+5542.825*T**-1; 900 Y
+152464.636+65.2173358*T-43.07486*T*LN(T)-4.1793015E-4*T**2
+3.981725E-7*T**3+1202979*T**-1; 1700 Y
+130505.04+261.20373*T-70.48822*T*LN(T)+0.0133959*T**2
-8.36289667E-7*T**3+3879652.5*T**-1; 3100 Y
+412695.288-899.517607*T+75.04089*T*LN(T)-0.01992972*T**2
+5.93207667E-7*T**3-9.863255E7*T**-1; 5500 Y
-302016.553+900.324372*T-135.8796*T*LN(T)+0.00774844*T**2
-8.77728E-8*T**3+3.5598985E8*T**-1; 6000 N !
FUNCTION F12032T 298.15 +122242.07-17.7329219*T
-33.66411*T*LN(T)-0.0057727*T**2+8.57839833E-7*T**3
-50940*T**-1; 800 Y
+109122.155+100.24847*T-50.15795*T*LN(T)+0.0018502215*T**2
+5.24156333E-7*T**3+1733788*T**-1; 1400 Y
+88354.4453+304.048209*T-79.20345*T*LN(T)+0.01874343*T**2
-1.24203683E-6*T**3+4199069.5*T**-1; 2700 Y
+423048.303-1120.71314*T+100.4292*T*LN(T)-0.024460385*T**2
+7.237585E-7*T**3-1.1359655E8*T**-1; 5400 Y
-407096.036+981.040606*T-146.0493*T*LN(T)+0.008087385*T**2
-8.23452833E-8*T**3+4.112531E8*T**-1; 6000 N !
FUNCTION F12071T 298.15 +116830.132-35.2572179*T
-31.24845*T*LN(T)-0.011272125*T**2+2.82333833E-6*T**3
-67414.35*T**-1; 900 Y
+80568.4037+357.696336*T-88.60734*T*LN(T)+0.02938261*T**2
-2.63023167E-6*T**3+4260576.5*T**-1; 2200 Y
+639659.157-2443.85825*T+272.9801*T*LN(T)-0.074798*T**2
+3.01408333E-6*T**3-1.5813375E8*T**-1; 3300 Y
-487725.534+1421.21034*T-199.1774*T*LN(T)+0.012645665*T**2
-4.84245E-9*T**3+3.4436415E8*T**-1; 4500 Y
-775041.605+2444.94873*T-324.4177*T*LN(T)+0.035652475*T**2
-7.70021667E-7*T**3+4.5724375E8*T**-1; 6000 N !
FUNCTION F12239T 298.15 +152984.64+2.33568506*T
-21.07772*T*LN(T)+2.515552E-4*T**2-3.41354333E-8*T**3
+7690.735*T**-1; 2400 Y
+183390.413-110.69493*T-7.20516*T*LN(T)-0.002217371*T**2
+2.443155E-8*T**3-1.164837E7*T**-1; 4800 Y
+109652.446+17.2445126*T-21.24264*T*LN(T)-0.0015038825*T**2
+3.76717667E-8*T**3+5.00925E7*T**-1; 8800 Y
-72231.6406+344.035356*T-57.87689*T*LN(T)+0.0017448465*T**2
-1.58650733E-8*T**3+2.178053E8*T**-1; 8800.01 N !
FUNCTION F12271T 298.15 +167499.139+24.0768951*T
-36.1274*T*LN(T)-0.002313599*T**2+2.498375E-7*T**3
+20282.63*T**-1; 1000 Y
+158805.041+82.8239792*T-43.89188*T*LN(T)-4.3518875E-4*T**2
+3.99696E-7*T**3+1574155*T**-1; 1800 Y
+130225.898+304.895232*T-74.39618*T*LN(T)+0.01325589*T**2
-7.11431167E-7*T**3+6137435*T**-1; 3500 Y
+514976.598-1062.26261*T+93.58793*T*LN(T)-0.019554065*T**2
+4.97396E-7*T**3-1.602374E8*T**-1; 6000 N !
FUNCTION F12319T 298.15 +203319.119+52.2617041*T
-37.02637*T*LN(T)-8.421915E-4*T**2-1.078653E-7*T**3
+65874.15*T**-1; 1100 Y
+200885.055+48.6776391*T-35.9057*T*LN(T)-0.0039990175*T**2
+5.08151333E-7*T**3+883657*T**-1; 1900 Y
+137315.894+473.019388*T-93.02457*T*LN(T)+0.018440525*T**2
-1.12358533E-6*T**3+1.3866255E7*T**-1; 3100 Y
+638944.289-1507.74849*T+153.9314*T*LN(T)-0.035715045*T**2
+1.10781833E-6*T**3-1.776338E8*T**-1; 5100 Y
-624845.177+1789.13827*T-234.2722*T*LN(T)+0.0173718*T**2
-2.55232167E-7*T**3+5.95322E8*T**-1; 6000 N !
FUNCTION F13051T 298.15 +101202.044-12.9290072*T
-21.02539*T*LN(T)+1.9194285E-4*T**2-2.37558167E-8*T**3
+6714.165*T**-1; 2700 Y
+123818.458-80.8203219*T-13.00233*T*LN(T)-6.87485E-4*T**2
-3.3153E-8*T**3-1.0435685E7*T**-1; 5500 Y
+200317.377-314.322311*T+14.94379*T*LN(T)-0.0049580625*T**2
+8.45444167E-8*T**3-4.568082E7*T**-1; 9600 Y
-248549.945+382.618817*T-61.81729*T*LN(T)+8.73722E-4*T**2
+1.54938383E-9*T**3+4.4661115E8*T**-1; 9600.01 N !
FUNCTION F13092T 298.15 +131697.685+6.55101008*T
-35.05636*T*LN(T)-0.0039954535*T**2+5.82776667E-7*T**3
-20127.66*T**-1; 800 Y
+123510.411+75.1001474*T-44.47351*T*LN(T)-5.345085E-4*T**2
+6.400745E-7*T**3+1150765*T**-1; 1500 Y
+79657.0273+417.408691*T-91.76357*T*LN(T)+0.022097085*T**2
-1.3875195E-6*T**3+8765605*T**-1; 3100 Y
+841444.171-2436.16812*T+261.4099*T*LN(T)-0.0509968*T**2
+1.46319E-6*T**3-3.005069E8*T**-1; 4800 Y
-471200.866+911.741259*T-131.5149*T*LN(T)+0.0011608825*T**2
+1.68225167E-7*T**3+5.200375E8*T**-1; 6000 N !
FUNCTION GHSERKK 298.15 -16112.929+389.624197*T
-77.0571464*T*LN(T)+0.146211135*T**2-8.4949147E-5*T**3
+243385*T**-1; 336.53 Y
-11122.441+192.586544*T-39.2885968*T*LN(T)+0.012167386*T**2
-2.64387E-6*T**3+43251*T**-1+1.19223E22*T**-9; 6000 N !
FUNCTION GHSERLI 298.15 -10583.817+217.637482*T
-38.940488*T*LN(T)+0.035466931*T**2-1.9869816E-5*T**3
+159994*T**-1; 453.6 Y
-559579.123+10547.8799*T-1702.88865*T*LN(T)+2.25832944*T**2
-5.71066077E-4*T**3+3.3885874E7*T**-1; 500 Y
-9062.994+179.278285*T-31.2283718*T*LN(T)+0.002633221*T**2
-4.38058E-7*T**3-102387*T**-1; 6000 N !
FUNCTION GHSERNA 298.15 -11989.434+260.548732*T
-51.0393608*T*LN(T)+0.072306633*T**2-4.3638283E-5*T**3
+132154*T**-1; 370.87 Y
-11009.884+199.619999*T-38.1198801*T*LN(T)+0.009745854*T**2
-1.70664E-6*T**3+34342*T**-1+1.65071E23*T**-9; 6000 N !
PHASE BCC_A2 %f9ecb5ef-13f3-4897-b642-f5d73f6287cc 2 1 3 !
CONST BCC_A2 : K LI NA : VA : !
PHASE FCC_A1 %0e00e1a1-a7b2-41e8-9dec-752a45f7d339 2 1 1 !
CONST FCC_A1 : K LI NA : VA : !
PHASE GAS:G % 1 1 !
CONST GAS:G : K K1LI1 K1NA1 K2 LI LI1NA1 LI2 NA NA2 : !
PHASE HCP_A3 %ba15487c-c900-4e6d-96b7-6ee69a970bbf 2 1 0.5 !
CONST HCP_A3 : K LI NA : VA : !
PHASE KNA2 % 2 1 2 !
CONST KNA2 : K : NA : !
PHASE LIQUID:L % 1 1 !
CONST LIQUID:L : K LI NA : !
$ ==== [K] ====
PARAM G(BCC_A2,K:VA;0) 298.15 +GHSERKK#; 6000 N !
PARAM G(FCC_A1,K:VA;0) 298.15 +50+1.3*T+GHSERKK#; 6000 N !
PARAM G(GAS,K2;0) 298.15 +F12071T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(GAS,K;0) 298.15 +F11999T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(HCP_A3,K:VA;0) 298.15 +50+2*T+GHSERKK#; 6000 N !
PARAM G(LIQUID,K;0) 298.15 +2318.096-6.886859*T+GHSERKK#
-9.44E-19*T**7; 336.53 Y
+2323.019-6.902217*T+GHSERKK#-1.19223E22*T**-9; 6000 N !
$ ==== [Li] ====
PARAM G(BCC_A2,LI:VA;0) 298.15 +GHSERLI#; 6000 N !
PARAM G(FCC_A1,LI:VA;0) 298.15 -108+1.3*T+GHSERLI#; 453.6 Y
-108+1.3*T+GHSERLI#; 6000 N !
PARAM G(GAS,LI2;0) 298.15 +F12319T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(GAS,LI;0) 298.15 +F12239T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(HCP_A3,LI:VA;0) 298.15 -154+2*T+GHSERLI#; 6000 N !
PARAM G(LIQUID,LI;0) 249.99 +2700.205-5.795621*T
+GHSERLI#; 250 Y
+12015.027-362.187078*T+61.6104424*T*LN(T)-0.182426463*T**2
+6.3955671E-5*T**3-559968*T**-1; 453.6 Y
-6057.31+172.652183*T-31.2283718*T*LN(T)+0.002633221*T**2
-4.38058E-7*T**3-102387*T**-1; 500 Y
+3005.684-6.626102*T+GHSERLI#; 6000 N !
$ ==== [Na] ====
PARAM G(BCC_A2,NA:VA;0) 298.15 +GHSERNA#; 6000 N !
PARAM G(FCC_A1,NA:VA;0) 298.15 -50+1.3*T+GHSERNA#; 6000 N !
PARAM G(GAS,NA2;0) 298.15 +F13092T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(GAS,NA;0) 298.15 +F13051T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(HCP_A3,NA:VA;0) 298.15 -104+2*T+GHSERNA#; 6000 N !
PARAM G(LIQUID,NA;0) 298.15 +2581.02-6.95218*T+GHSERNA#
-2.76132E-18*T**7; 370.87 Y
+2609.444-7.032656*T+GHSERNA#-1.65071E23*T**-9; 6000 N !
$ ==== [K, Li] ====
PARAM G(BCC_A2,K,LI:VA;0) 298.15 +39914.8369; 6000 N !
PARAM G(FCC_A1,K,LI:VA;0) 298.15 +50000; 6000 N !
PARAM G(GAS,K1LI1;0) 298.15 +F12005T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(HCP_A3,K,LI:VA;0) 298.15 +60000; 6000 N !
PARAM G(LIQUID,K,LI;0) 298.15 +40849.0649-15.7234801*T; 6000 N !
PARAM G(LIQUID,K,LI;1) 298.15 -9583.48979; 6000 N !
$ ==== [K, Na] ====
PARAM G(BCC_A2,K,NA:VA;0) 298.15 +11350.857-10.390631*T; 6000 N !
PARAM G(BCC_A2,K,NA:VA;1) 298.15 -1488.4794-2.2363528*T; 6000 N !
PARAM G(FCC_A1,K,NA:VA;0) 298.15 +10000; 6000 N !
PARAM G(GAS,K1NA1;0) 298.15 +F12032T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(HCP_A3,K,NA:VA;0) 298.15 +5000; 6000 N !
PARAM G(KNA2,K:NA;0) 298.15 +2*GHSERNA#+GHSERKK#+230.29056
-3.8663294*T; 6000 N !
PARAM G(LIQUID,K,NA;0) 298.15 +2987.1394-0.627679*T; 6000 N !
PARAM G(LIQUID,K,NA;1) 298.15 -687.71141+1.0120956*T; 6000 N !
$ ==== [Li, Na] ====
PARAM G(BCC_A2,LI,NA:VA;0) 298.15 +16000; 6000 N !
PARAM G(FCC_A1,LI,NA:VA;0) 298.15 +20000; 6000 N !
PARAM G(GAS,LI1NA1;0) 298.15 +F12271T#+R#*T*LN(1.0E-5*P); 6000 N !
PARAM G(HCP_A3,LI,NA:VA;0) 298.15 +20000; 6000 N !
PARAM G(LIQUID,LI,NA;0) 298.15 +10684.3678; 6000 N !
PARAM G(LIQUID,LI,NA;1) 298.15 +3896.41952-5.46265483*T; 6000 N !
PARAM G(LIQUID,LI,NA;2) 298.15 +1580.34389; 6000 N !
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richardotis
commented on June 24, 2024
There are two issues here. One is that there is a lower temperature limit of 298.15 in the parameters and functions. While Thermo-Calc will extrapolate below that temperature limit, pycalphad currently does not. You can work around this issue by doing a search-and-replace in your TDB file for the "298.15 " lower limit, and changing it to "0.01 ".
The other issue is that the composition step is too large, and it's missing some of the key phase regions. Try 0.01 instead of 0.1 and see if that works better.
from pycalphad.
yaomz16
commented on June 24, 2024
Thanks! That works
from pycalphad.
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