Usages
基本HitDIC工程结构
HitDIC软件的工程文件夹结构说明。
工程文件夹说明
project.input: 用于列出工程中包含的数据集，数据集的类型、待优化的数据库以及所采用的优化算法设置。tdb文件夹: tdb文件夹用于存储数据库文件。src文件夹: 存储各种类型的实验信息数据集。.cache文件夹: 用于存储优化结果和优化报告结果的图片，以便于下次运行时可以直接读取。results文件夹: 用于存储HitDIC生成的报告文件夹。workspace.json工程信息文件: 存储计算结果，包括不同目标的参数值、目标函数值等。
├─ HitDIC工程名称
│ ├─ project.input
│ ├─ tdb
│ │ ├─ fcc_cocrfeni_lint.tdb
│ ├─ src
| │ ├─ coni
| | │ ├─ coni_couple
| | │ ├─ coni_interd
| | │ ├─ coni_tracer
| | │ ├─ coni_tracer.input
| | │ ├─ coni_interd.input
| | │ ├─ coni_couple.input
│ ├─ .cache
│ ├─ results
│ ├─ workspace.json
示例工程
project.input的内容示例如下：
[project:tdb]
system = Co, Cr, Fe, Ni;
tdb = ./tdb/fcc_cocrfeni_lint.tdb;
output = ./tdb/fcc_cocrfeni_post.tdb;
[project:sources]
# coni
couple_coni = src/coni/coni_couple.input;
tracer_coni = src/coni/coni_tracer.input;
interd_coni = src/coni/coni_interd.input;
[project:objectives]
couple:label_coni = couple_coni;
#interd:label_coni = interd_coni; # for not activated
#tracer:label_coni = tracer_coni; # for not activated
[project:strategy]
restart = true;
ga:maxiter = 500;
ga:bounds = (default, -500, 500);
nsga3:maxiter = 100;
nsga3:bounds = (default, -500, 500);
rega:enable_weighted = true;
rega:maxiter = 500;
[project:default]
cachefolder = .cache;
resultsfolder = results;
以./tdb/fcc_cocrfeni_lint.tdb为例，其内容如下：
$ Database file written 2022-12- 7
$ From database: USER
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 CO HCP_A3 5.8933E+01 0.0000E+00 0.0000E+00!
ELEMENT CR BCC_A2 5.1996E+01 4.0500E+03 2.3560E+01!
ELEMENT FE BCC_A2 5.5847E+01 4.4890E+03 2.7280E+01!
ELEMENT NI FCC_A1 5.8690E+01 4.7870E+03 2.9796E+01!
SPECIES CO+2 CO1/+2!
SPECIES CR+2 CR1/+2!
SPECIES CR+3 CR1/+3!
SPECIES FE+2 FE1/+2!
SPECIES FE+3 FE1/+3!
SPECIES FE+4 FE1/+4!
SPECIES NI+2 NI1/+2!
SPECIES NI+3 NI1/+3!
FUNCTION GHSERCO 298.15 +310.241+133.36601*T-25.0861*T*log(T)
-.002654739*T**2-1.7348E-07*T**3+72527*T**(-1); 1.76800E+03 Y
-17197.666+253.28374*T-40.5*T*log(T)+9.3488E+30*T**(-9); 6000
N !
FUNCTION GCOLIQ 298.15 +15085.037-8.931932*T-2.19801E-21*T**7
+GHSERCO; 1.76800E+03 Y
+16351.056-9.683796*T-9.3488E+30*T**(-9)+GHSERCO; 6000 N !
FUNCTION GHSERCR 298.15 -8856.94+157.48*T-26.908*T*log(T)
+.00189435*T**2-1.47721E-06*T**3+139250*T**(-1); 2.18000E+03 Y
-34869.344+344.18*T-50*T*log(T)-2.88526E+32*T**(-9); 6000 N !
FUNCTION GCRLIQ 298.15 +24339.955-11.420225*T+2.37615E-21*T**7
+GHSERCR; 2.18000E+03 Y
-16459.984+335.616316*T-50*T*log(T); 6000 N !
FUNCTION YCRLIQ 298.15 +VCRLIQ*exp(-ECRLIQ); 6000 N !
FUNCTION ZCRLIQ 298.15 +1*log(XCRLIQ); 6000 N !
FUNCTION GPCRLIQ 298.15 +YCRLIQ*exp(ZCRLIQ); 6000 N !
FUNCTION GHSERFE 298.15 +1225.7+124.134*T-23.5143*T*log(T)
-.00439752*T**2-5.8927E-08*T**3+77359*T**(-1); 1.81100E+03 Y
-25383.581+299.31255*T-46*T*log(T)+2.29603E+31*T**(-9); 6000 N
!
FUNCTION GFELIQ 298.15 +12040.17-6.55843*T-3.6751551E-21*T**7
+GHSERFE; 1.81100E+03 Y
-10838.83+291.302*T-46*T*log(T); 6000 N !
FUNCTION YFELIQ 298.15 +VFELIQ*exp(-EFELIQ); 6000 N !
FUNCTION ZFELIQ 298.15 +1*log(XFELIQ); 6000 N !
FUNCTION GPFELIQ 298.15 +YFELIQ*exp(ZFELIQ); 6000 N !
FUNCTION GHSERNI 298.15 -5179.159+117.854*T-22.096*T*log(T)
-.0048407*T**2; 1.72800E+03 Y
-27840.655+279.135*T-43.1*T*log(T)+1.12754E+31*T**(-9); 3.00000E+03 N
!
FUNCTION GNILIQ 2.98140E+02 +16414.686-9.397*T-3.82318E-21*T**7
+GHSERNI; 1.72800E+03 Y
+18290.88-10.537*T-1.12754E+31*T**(-9)+GHSERNI; 3.00000E+03 N !
FUNCTION GHSERVV 298.15 -7930.43+133.346053*T-24.134*T*log(T)
-.003098*T**2+1.2175E-07*T**3+69460*T**(-1); 7.90000E+02 Y
-7967.842+143.291093*T-25.9*T*log(T)+6.25E-05*T**2-6.8E-07*T**3;
2.18300E+03 Y
-41689.864+321.140783*T-47.43*T*log(T)+6.44389E+31*T**(-9);
4.00000E+03 N !
FUNCTION GVLIQ 298.15 +20764.117-9.455552*T-5.19136E-22*T**7
+GHSERVV; 7.90000E+02 Y
+20764.117-9.455552*T-5.19136E-22*T**7+GHSERVV; 2.18300E+03 Y
+22072.354-10.0848*T-6.44389E+31*T**(-9)+GHSERVV; 4.00000E+03 N !
FUNCTION GCOBCC 298.15 +2938-.7138*T+GHSERCO; 6000 N !
FUNCTION YCRBCC 298.15 +VCRBCC*exp(-ECRBCC); 6000 N !
FUNCTION ZCRBCC 298.15 +1*log(XCRBCC); 6000 N !
FUNCTION GPCRBCC 298.15 +YCRBCC*exp(ZCRBCC); 6000 N !
FUNCTION YFEBCC 298.15 +VFEBCC*exp(-EFEBCC); 6000 N !
FUNCTION ZFEBCC 298.15 +1*log(XFEBCC); 6000 N !
FUNCTION GPFEBCC 298.15 +YFEBCC*exp(ZFEBCC); 6000 N !
FUNCTION GNIBCC 298.15 +8715.084-3.556*T+GHSERNI; 6000
N !
FUNCTION GCOFCC 298.15 +427.591-.615248*T+GHSERCO; 6000
N !
FUNCTION GCRFCC 298.15 +7284+.163*T+GHSERCR; 6000 N !
FUNCTION GFEFCC 298.15 -1462.4+8.282*T-1.15*T*log(T)+6.4E-04*T**2
+GHSERFE; 1.81100E+03 Y
-1713.815+.94001*T+4.9251E+30*T**(-9)+GHSERFE; 6000 N !
FUNCTION YFEFCC 298.15 +VFEFCC*exp(-EFEFCC); 6000 N !
FUNCTION ZFEFCC 298.15 +1*log(XFEFCC); 6000 N !
FUNCTION GPFEFCC 298.15 +YFEFCC*exp(ZFEFCC); 6000 N !
FUNCTION GHSERVZ 298.15 -7930.43+133.346053*T-24.134*T*log(T)
-.003098*T**2+1.2175E-07*T**3+69460*T**(-1); 7.90000E+02 Y
-7967.842+143.291093*T-25.9*T*log(T)+6.25E-05*T**2-6.8E-07*T**3;
4.00000E+03 Y
-41689.864+321.140783*T-47.43*T*log(T)+6.44389E+31*T**(-9);
6000 N !
FUNCTION UN_ASS 298.15 0.0 ; 3.00000E+02 N !
FUNCTION U1CONI 298.15 0.0; 6000.00 N !
FUNCTION YFEHCP 298.15 +VFEHCP*exp(-EFEHCP); 6000 N !
FUNCTION ZFEHCP 298.15 +1*log(XFEHCP); 6000 N !
FUNCTION GPFEHCP 298.15 +YFEHCP*exp(ZFEHCP); 6000 N !
FUNCTION GSCOCRCO 298.15 +8*GCOFCC+4*GHSERCR+18*GCOBCC+17077
-30.518*T; 6000 N !
FUNCTION GPSIG2 298.15 +1.117E-04*101325; 6000 N !
FUNCTION GSFECRFE 298.15 +8*GFEFCC+4*GHSERCR+18*GHSERFE+GPSIG2
+117300-95.96*T; 6000 N !
FUNCTION GS_COVCO 298.15 +8*GCOFCC+4*GHSERVV+18*GCOBCC-398317.14
+169.8*T; 6000 N !
FUNCTION GS_FEVFE 298.15 +8*GFEFCC+4*GHSERVV+18*GHSERFE-157961
+60.729*T; 6000 N !
FUNCTION GS_NIVNI 2.98140E+02 -161645.05+3532.8443*T-671.032*T*log(T)
-.1382502*T**2+4.87E-07*T**3+277840*T**(-1); 7.90000E+02 Y
-161794.7+3572.6245*T-678.096*T*log(T)-.1256082*T**2-2.72E-06*T**3;
1.72800E+03 N !
FUNCTION GSCOCRCR 298.15 +8*GCOFCC+22*GHSERCR-7466-104.215*T;
6000 N !
FUNCTION GPSIG1 298.15 +1.09E-04*101325; 6000 N !
FUNCTION GSNICRCR 298.15 +8*GHSERNI+22*GHSERCR+221157-227*T;
6000 N !
FUNCTION GS_COVV 298.15 +8*GCOFCC+22*GHSERVV-260096.1+14.598*T;
6000 N !
FUNCTION GS_NIVV 2.98140E+02 -663330.65+4012.7719*T-707.716*T*log(T)
-.1068816*T**2+2.6785E-06*T**3+1528120*T**(-1); 7.90000E+02 Y
-664153.72+4231.5628*T-746.568*T*log(T)-.0373506*T**2-1.496E-05*T**3;
1.72800E+03 N !
FUNCTION GSNICRNI 298.15 +8*GHSERNI+4*GHSERCR+18*GNIBCC+175400;
6000 N !
FUNCTION GCRHCP 298.15 +4438+GHSERCR+GPCRBCC; 6000 N
!
FUNCTION GNIHCP 298.15 +1046+1.255*T+GHSERNI; 6000 N !
FUNCTION VCRLIQ 298.15 +7.653E-06*exp(ACRLIQ); 6000 N
!
FUNCTION ECRLIQ 298.15 +1*log(CCRLIQ); 6000 N !
FUNCTION XCRLIQ 298.15 +1*exp(.8*DCRLIQ)-1; 6000 N !
FUNCTION VFELIQ 298.15 +6.46677E-06*exp(AFELIQ); 6000
N !
FUNCTION EFELIQ 298.15 +1*log(CFELIQ); 6000 N !
FUNCTION XFELIQ 298.15 +1*exp(.8484467*DFELIQ)-1; 6000
N !
FUNCTION VCRBCC 298.15 +7.188E-06*exp(ACRBCC); 6000 N
!
FUNCTION ECRBCC 298.15 +1*log(CCRBCC); 6000 N !
FUNCTION XCRBCC 298.15 +1*exp(.8*DCRBCC)-1; 6000 N !
FUNCTION VFEBCC 298.15 +7.042095E-06*exp(AFEBCC); 6000
N !
FUNCTION EFEBCC 298.15 +1*log(CFEBCC); 6000 N !
FUNCTION XFEBCC 298.15 +1*exp(.7874195*DFEBCC)-1; 6000
N !
FUNCTION VFEFCC 298.15 +6.688726E-06*exp(AFEFCC); 6000
N !
FUNCTION EFEFCC 298.15 +1*log(CFEFCC); 6000 N !
FUNCTION XFEFCC 298.15 +1*exp(.8064454*DFEFCC)-1; 6000
N !
FUNCTION VFEHCP 298.15 +6.59121E-06*exp(AFEHCP); 6000
N !
FUNCTION EFEHCP 298.15 +1*log(CFEHCP); 6000 N !
FUNCTION XFEHCP 298.15 +1*exp(.8064454*DFEHCP)-1; 6000
N !
FUNCTION ACRLIQ 298.15 +1.7E-05*T+9.2E-09*T**2; 6000 N
!
FUNCTION CCRLIQ 298.15 3.72E-11; 6000 N !
FUNCTION DCRLIQ 298.15 +1*log(BCRLIQ); 6000 N !
FUNCTION AFELIQ 298.15 +1.135E-04*T; 6000 N !
FUNCTION CFELIQ 298.15 +4.22534787E-12+2.71569924E-14*T;
6000 N !
FUNCTION DFELIQ 298.15 +1*log(BFELIQ); 6000 N !
FUNCTION ACRBCC 298.15 +1.7E-05*T+9.2E-09*T**2; 6000 N
!
FUNCTION CCRBCC 298.15 2.08E-11; 6000 N !
FUNCTION DCRBCC 298.15 +1*log(BCRBCC); 6000 N !
FUNCTION AFEBCC 298.15 +2.3987E-05*T+1.2845E-08*T**2;
6000 N !
FUNCTION CFEBCC 298.15 +2.20949565E-11+2.41329523E-16*T;
6000 N !
FUNCTION DFEBCC 298.15 +1*log(BFEBCC); 6000 N !
FUNCTION AFEFCC 298.15 +7.3097E-05*T; 6000 N !
FUNCTION CFEFCC 298.15 +2.62285341E-11+2.71455808E-16*T;
6000 N !
FUNCTION DFEFCC 298.15 +1*log(BFEFCC); 6000 N !
FUNCTION AFEHCP 298.15 +7.3646E-05*T; 6000 N !
FUNCTION CFEHCP 298.15 +2.62285341E-11+2.71455808E-16*T;
6000 N !
FUNCTION DFEHCP 298.15 +1*log(BFEHCP); 6000 N !
FUNCTION BCRLIQ 298.15 +1+4.65E-11*101325; 6000 N !
FUNCTION BFELIQ 298.15 +1+4.98009787E-12*101325+3.20078924E-14*T*101325;
6000 N !
FUNCTION BCRBCC 298.15 +1+2.6E-11*101325; 6000 N !
FUNCTION BFEBCC 298.15 +1+2.80599565E-11*101325+3.06481523E-16*T*101325;
6000 N !
FUNCTION BFEFCC 298.15 +1+3.25236341E-11*101325+3.36607808E-16*T*101325;
6000 N !
FUNCTION BFEHCP 298.15 +1+3.25236341E-11*101325+3.36607808E-16*T*101325;
6000 N !
TYPE_DEFINITION % SEQ *!
DEFINE_SYSTEM_DEFAULT ELEMENT 2 !
DEFAULT_COMMAND DEF_SYS_ELEMENT VA /- !
$TYPE_DEFINITION & GES A_P_D FCC_A1 MAGNETIC -3.0 2.80000E-01 !
PHASE FCC_A1 % 1 1 !
CONSTITUENT FCC_A1 :CO,CR,FE,NI: !
$ PARAMETER G(FCC_A1,CO;0) 298.15 +GCOFCC; 6000 N !
$ PARAMETER TC(FCC_A1,CO;0) 298.15 1396; 6000 N !
$ PARAMETER BMAGN(FCC_A1,CO;0) 298.15 1.35; 6000 N !
$ PARAMETER G(FCC_A1,CR;0) 298.15 +GCRFCC+GPCRBCC; 6000 N !
$ PARAMETER TC(FCC_A1,CR;0) 298.15 -1109; 6000 N !
$ PARAMETER BMAGN(FCC_A1,CR;0) 298.15 -2.46; 6000 N !
$ PARAMETER G(FCC_A1,FE;0) 298.15 +GFEFCC+GPFEFCC; 6000 N !
$ PARAMETER TC(FCC_A1,FE;0) 298.15 -201; 6000 N !
$ PARAMETER BMAGN(FCC_A1,FE;0) 298.15 -2.1; 6000 N !
$ PARAMETER G(FCC_A1,NI;0) 298.15 +GHSERNI; 3.00000E+03 N !
$ PARAMETER TC(FCC_A1,NI;0) 298.15 633; 6000 N !
$ PARAMETER BMAGN(FCC_A1,NI;0) 298.15 .52; 6000 N !
PARAMETER G(FCC_A1,CO,CR;0) 298.15 +1500-9.592*T; 6000 N !
$ PARAMETER TC(FCC_A1,CO,CR;0) 298.15 -1795; 6000 N !
PARAMETER G(FCC_A1,CO,CR,NI;0) 298.15 -40710+13.533*T; 6000 N !
PARAMETER G(FCC_A1,CO,CR,FE;0) 298.15 3000; 6000 N !
PARAMETER G(FCC_A1,CO,FE;0) 298.15 -8471; 6000 N !
PARAMETER G(FCC_A1,CO,FE;1) 298.15 +1181-1.6544*T; 6000 N !
$ PARAMETER TC(FCC_A1,CO,FE;0) 298.15 283; 6000 N !
$ PARAMETER TC(FCC_A1,CO,FE;1) 298.15 879; 6000 N !
$ PARAMETER BMAGN(FCC_A1,CO,FE;0) 298.15 9.74; 6000 N !
$ PARAMETER BMAGN(FCC_A1,CO,FE;1) 298.15 -3.516; 6000 N !
PARAMETER G(FCC_A1,CO,NI;0) 298.15 -800+1.2629*T; 6000 N !
$ PARAMETER TC(FCC_A1,CO,NI;0) 298.15 411; 6000 N !
$ PARAMETER TC(FCC_A1,CO,NI;1) 298.15 -99; 6000 N !
$ PARAMETER BMAGN(FCC_A1,CO,NI;0) 298.15 1.046; 6000 N !
$ PARAMETER BMAGN(FCC_A1,CO,NI;1) 298.15 .165; 6000 N !
PARAMETER G(FCC_A1,CR,FE;0) 298.15 +10833-7.477*T; 6000 N !
PARAMETER G(FCC_A1,CR,FE;1) 298.15 1410; 6000 N !
PARAMETER G(FCC_A1,CR,FE,NI;0) 298.15 +16580-9.783*T; 6000 N !
PARAMETER G(FCC_A1,CR,NI;0) 298.15 +8030-12.8801*T; 6000 N !
PARAMETER G(FCC_A1,CR,NI;1) 298.15 +33080-16.0362*T; 6000 N !
$ PARAMETER TC(FCC_A1,CR,NI;0) 298.15 -3605; 6000 N !
$ PARAMETER BMAGN(FCC_A1,CR,NI;0) 298.15 -1.91; 6000 N !
PARAMETER G(FCC_A1,FE,NI;0) 298.15 -12054.355+3.27413*T; 6000 N !
PARAMETER G(FCC_A1,FE,NI;1) 298.15 +11082.13-4.45077*T; 6000 N !
PARAMETER G(FCC_A1,FE,NI;2) 298.15 -725.805174; 6000 N !
$ PARAMETER TC(FCC_A1,FE,NI;0) 298.15 2133; 6000 N !
$ PARAMETER TC(FCC_A1,FE,NI;1) 298.15 -682; 6000 N !
$ PARAMETER BMAGN(FCC_A1,FE,NI;0) 298.15 9.55; 6000 N !
$ PARAMETER BMAGN(FCC_A1,FE,NI;1) 298.15 7.23; 6000 N !
$ PARAMETER BMAGN(FCC_A1,FE,NI;2) 298.15 5.93; 6000 N !
$ PARAMETER BMAGN(FCC_A1,FE,NI;3) 298.15 6.18; 6000 N !
$Atomic mobility
$CO
PARAMETER MQ(FCC_A1&CO,CO;0) 298.15 -74.48*T - 296542.9; 3000 N !
PARAMETER MQ(FCC_A1&CO,CR;0) 298.15 -82*T - 235000; 3000 N !
PARAMETER MQ(FCC_A1&CO,FE;0) 298.15 -76.58*T - 301900; 3000 N !
PARAMETER MQ(FCC_A1&CO,NI;0) 298.15 -67.6*T - 284169; 3000 N !
PARAMMETER MQ(FCC_A1&CO,CO,CR;0) 298.15 A10*1000 + B10*T; 3000 N !
PARAMMETER MQ(FCC_A1&CO,CO,FE;0) 298.15 A11*1000 + B11*T; 3000 N !
PARAMMETER MQ(FCC_A1&CO,CO,NI;0) 298.15 A12*1000 + B12*T; 3000 N !
PARAMMETER MQ(FCC_A1&CO,CR,FE;0) 298.15 A13*1000 + B13*T; 3000 N !
PARAMMETER MQ(FCC_A1&CO,CR,NI;0) 298.15 A14*1000 + B14*T; 3000 N !
PARAMMETER MQ(FCC_A1&CO,FE,NI;0) 298.15 A15*1000 + B15*T; 3000 N !
$NI
PARAMETER MQ(FCC_A1&NI,CO;0) 298.15 -87.3*T - 270348; 3000 N !
PARAMETER MQ(FCC_A1&NI,CR;0) 298.15 -82*T - 235000; 3000 N !
PARAMETER MQ(FCC_A1&NI,FE;0) 298.15 -86*T - 286000; 3000 N !
PARAMETER MQ(FCC_A1&NI,NI;0) 298.15 -81.79*T - 271377.6; 3000 N !
PARAMMETER MQ(FCC_A1&NI,CO,CR;0) 298.15 A40*1000 + B40*T; 3000 N !
PARAMMETER MQ(FCC_A1&NI,CO,FE;0) 298.15 A41*1000 + B41*T; 3000 N !
PARAMMETER MQ(FCC_A1&NI,CO,NI;0) 298.15 A42*1000 + B42*T; 3000 N !
PARAMMETER MQ(FCC_A1&NI,CR,FE;0) 298.15 A43*1000 + B43*T; 3000 N !
PARAMMETER MQ(FCC_A1&NI,CR,NI;0) 298.15 A44*1000 + B44*T; 3000 N !
PARAMMETER MQ(FCC_A1&NI,FE,NI;0) 298.15 A45*1000 + B45*T; 3000 N !
$CR
PARAMETER MQ(FCC_A1&CR,CO;0) 298.15 -91.3*T - 254464; 3000 N !
PARAMETER MQ(FCC_A1&CR,CR;0) 298.15 -82.0*T - 235000; 3000 N !
PARAMETER MQ(FCC_A1&CR,FE;0) 298.15 -71.9*T - 286000; 3000 N !
PARAMETER MQ(FCC_A1&CR,NI;0) 298.15 -64.4*T - 287000; 3000 N !
PARAMMETER MQ(FCC_A1&CR,CO,CR;0) 298.15 A20*1000 + B20*T; 3000 N !
PARAMMETER MQ(FCC_A1&CR,CO,FE;0) 298.15 A21*1000 + B21*T; 3000 N !
PARAMMETER MQ(FCC_A1&CR,CO,NI;0) 298.15 A22*1000 + B22*T; 3000 N !
PARAMMETER MQ(FCC_A1&CR,CR,FE;0) 298.15 A23*1000 + B23*T; 3000 N !
PARAMMETER MQ(FCC_A1&CR,CR,NI;0) 298.15 A24*1000 + B24*T; 3000 N !
PARAMMETER MQ(FCC_A1&CR,FE,NI;0) 298.15 A25*1000 + B25*T; 3000 N !
$FE
PARAMETER MQ(FCC_A1&FE,CO;0) 298.15 -97.97*T - 253301; 3000 N !
PARAMETER MQ(FCC_A1&FE,CR;0) 298.15 -82*T - 235000; 3000 N !
PARAMETER MQ(FCC_A1&FE,FE;0) 298.15 -79.55*T - 286000; 3000 N !
PARAMETER MQ(FCC_A1&FE,NI;0) 298.15 -67.5*T - 287000; 3000 N !
PARAMMETER MQ(FCC_A1&FE,CO,CR;0) 298.15 A30*1000 + B30*T; 3000 N !
PARAMMETER MQ(FCC_A1&FE,CO,FE;0) 298.15 A31*1000 + B31*T; 3000 N !
PARAMMETER MQ(FCC_A1&FE,CO,NI;0) 298.15 A32*1000 + B32*T; 3000 N !
PARAMMETER MQ(FCC_A1&FE,CR,FE;0) 298.15 A33*1000 + B33*T; 3000 N !
PARAMMETER MQ(FCC_A1&FE,CR,NI;0) 298.15 A34*1000 + B34*T; 3000 N !
PARAMMETER MQ(FCC_A1&FE,FE,NI;0) 298.15 A35*1000 + B35*T; 3000 N !
LIST_OF_REFERENCES
NUMBER SOURCE
!