$------------------------------------------------------- $ Zn-P.POP(PARROT) $ Created by Masoomeh Ghasemi $------------------------------------------------------ $ Considerably edited $ LABELS: L liquid $ C cubic-P (alpha-P) $ H hcp-Zn (hcp) $ R Red-P $ A1 Zn3P2-alpha $ B1 Zn3P2-beta $ A2 ZnP2-alpha $ B2 ZnP2-beta $ ENTER_SYMBOL CONSTANT P0=101325 $ $ $ $ Number Label Phases and data $ 1-46 A1 ZnP2 CP $ 50-51 Enthalpy of formation of compounds $ 60- invariant reactions $ 60-96 AL2 Liq+Sol phase diagram $ 97-120 AL Liq+Sol phase diagram $ 121-124 invariant reactions $ 125-137 activity of As in liquid $ 138-139 Enthalpy of formation of compounds $------- Heat capacity on compounds $ the first equilibrium outside the table is to define $ the cp function. CREATE_NEW_EQUILIBRIUM 1,1 CHANGE_STATUS PHASE ZnP2_alpha=ENT 1 SET_CONDITION P=P0 T=5 N=1 X(P)=.66666667 ENTER_SYMBOL FUNCTION CP=HM.T; LABEL A1 EXPERIMENT CP=0.0043667:.001 SET_ALL_START_VALUES Y COMMENT calorimetry - 82She TABLE_HEAD 2 CREATE_NEW_EQUILIBRIUM @@,1 CHANGE_STATUS PHASE ZnP2_alpha=ENT 1 SET_CONDITION P=P0 T=@1 N=1 X(P)=.66666667 EXPERIMENT CP=@2:.1 SET_ALL_START_VALUES Y COMMENT calorimetry - 82She LABEL A1 TABLE_VALUES $ $5 0.004366667 10 0.018833333 15 0.164666667 20 0.516333333 25 1.011666667 30 1.73 35 2.581666667 40 3.373333333 45 4.15 50 5.083333333 60 6.166666667 70 5.803333333 80 7.94 90 10.66 100 12.26 110 13.59666667 120 14.77 130 15.78666667 140 16.71333333 150 17.41666667 160 18.19666667 170 18.85 180 19.50666667 190 20.2 200 20.9 210 21.45666667 220 22.15333333 230 22.85 240 22.99 250 23.2 260 23.40666667 270 23.68666667 280 23.96333333 290 24.10333333 300 24.38333333 310 24.42333333 320 24.60333333 330 25.12 340 25.4 350 25.81666667 360 26.34666667 370 26.83666667 380 26.83666667 390 27.17 400 27.28333333 410 27.39333333 $the following is added to improve the extrapolation 1500 33.47658 TABLE_END $--------- enthalpy of formation (J/mol) $--------- Zn3P2, data from [Sirota 1975] CREATE_NEW_EQUILIBRIUM 50,1 CHANGE_STATUS PHASE Zn3P2_alpha=FIX 1 SET_CONDITION P=1e5 T=298 X(P)=0.4 SET_REFERENCE_STATE P RED_P * 1E5 SET_REFERENCE_STATE ZN HCP_A3 * 1E5 EXPERIMENT HMR=-33053:4184 GRAPHICS 2 0.4 -33053 10 COMMENT 67SCH LABEL A1 $ $--------- ZnP2, data from [Sirota 1975] CREATE_NEW_EQUILIBRIUM 51,1 CHANGE_STATUS PHASE ZnP2_alpha=FIX 1 SET_CONDITION P=1e5 T=298 X(P)=0.6666667 SET_REFERENCE_STATE P RED_P * 1E5 SET_REFERENCE_STATE ZN HCP_A3 * 1E5 EXPERIMENT HMR=-40864:2370 GRAPHICS 2 0.4 -40864 10 COMMENT 75SIR LABEL A1 $ $--------- Invariant 3 phase equilibria $--------- experimental data from [Schneider 1968] $--------- and [Mansuri 1923] $ $---- eutectic (Zn)/Zn3P2_alpha CREATE_NEW_EQUILIBRIUM 60 1 CHANGE_STATUS PHASE HCP_A3 LIQUID Zn3P2_alpha=FIX 1 SET_CONDITION P=P0 EXPERIMENT T=689:2 EXPERIMENT X(LIQ,P)=0.66:0.01 LABEL ALR1 GRAPHICS 1 .66 689 S100 GRAPHICS 1 0.0 689 S100 GRAPHICS 1 .40 689 S100 SET_ALTERNATE_CONDITION X(LIQ,P)=.66 SET_ALTERNATE_CONDITION X(Zn3P2_alpha,P)=.4 SET_ALTERNATE_CONDITION X(HCP_A3,P)=.0 SET_ALL_START_VALUES 689 N P P COMMENT 73SCH $ $----- eutectic ZnP2_alpha/Zn3P2_beta CREATE_NEW_EQUILIBRIUM 61 1 CHANGE_STATUS PHASE ZnP2_alpha LIQUID Zn3P2_beta=FIX 1 SET_CONDITION P=P0 EXPERIMENT T=1253:2 EXPERIMENT X(LIQ,P)=0.55:0.01 LABEL ALR1 GRAPHICS 1 .55 1253 S100 GRAPHICS 1 0.4 1253 S100 GRAPHICS 1 .66 1253 S100 SET_ALTERNATE_CONDITION X(LIQ,P)=.55 SET_ALTERNATE_CONDITION X(Zn3P2_beta,P)=.4 SET_ALTERNATE_CONDITION X(ZnP2_alpha,P)=.6666667 SET_ALL_START_VALUES 1223 N P P COMMENT 73SCH $---- polymorph transition Zn3P2_alpha/Zn3P2_beta CREATE_NEW_EQUIL 62, 0 CHANGE_STATUS COMPONENT VA P ZN =ENTERED CHANGE_STATUS PHASE Zn3P2_alpha Zn3P2_beta=FIXED 1 SET_CONDITION P=P0 X(Zn3P2_alpha,P)-X(Zn3P2_beta,P)=0 EXPERIMENT T=1123:2 EXPERIMENT X(Zn3P2_alpha,P)=.4:2E-2 SET_ALT_CON X(Zn3P2_beta,P)=.4 LABEL AINV GRAPHICS 1 .4 1123 S100 COMMENT 73SCH $---- polymorph transition ZnP2_alpha/ZnP2_beta CREATE_NEW_EQUIL 63, 0 CHANGE_STATUS COMPONENT VA P ZN =ENTERED CHANGE_STATUS PHASE ZnP2_alpha ZnP2_beta=FIXED 1 SET_CONDITION P=P0 X(ZnP2_alpha,P)-X(ZnP2_beta,P)=0 EXPERIMENT T=1263:2 EXPERIMENT X(ZnP2_alpha,P)=.66:2E-2 SET_ALT_CON X(ZnP2_beta,P)=.66 LABEL AINV GRAPHICS 1 .66 1263 S100 COMMENT 69BER $---- congruent melting Zn3P2-beta CREATE_NEW_EQUIL 64, 0 CHANGE_STATUS COMPONENT VA P ZN =ENTERED CHANGE_STATUS PHASE LIQUID Zn3P2_beta=FIXED 1 SET_CONDITION P=100000 X(LIQUID,ZN)-X(Zn3P2_beta,P)=0 EXPERIMENT T=1433:2 X(LIQUID,P)=0.4:.02 SET_ALT_CON X(Zn3P2_beta,P)=.4 LABEL AINV GRAPHICS 1 .4 1433 S100 COMMENT 73SCH $---- congruent melting ZnP2-beta CREATE_NEW_EQUIL 65, 0 CHANGE_STATUS COMPONENT VA P ZN =ENTERED CHANGE_STATUS PHASE LIQUID ZnP2_beta=FIXED 1 SET_CONDITION P=100000 X(LIQUID,ZN)-X(ZnP2_beta,P)=0 EXPERIMENT T=1313:2 X(LIQUID,P)=0.6666667:.02 SET_ALT_CON X(Zn3P2_beta,P)=.6666667 LABEL AINV GRAPHICS 1 .4 1313 S100 COMMENT 69BER $------------ liquidus points entered as tie-lines with another phase $--------- composition as condition, temperature as experiment $------- experimental data from [Peretti 1968] TABLE_HEAD 70 CREATE_NEW_EQUILIBRIUM @@,1 CHANGE_STATUS PHASE LIQ,@3=FIX 1 SET_CONDITION P=P0, X(LIQ,P)=@4 EXPERIMENT T=@6:2 $SET_ALT_CON GRAPHICS 3 @4 @6 @7 SET_ALL_START_VALUES @6 Y LABEL @2 COMMENT @8 TABLE_VALUES $1expnber 2label 3phase 4molfracP 5T_C 6T_K 7symbol 8ref 70 ALB1 Zn3P2_beta 0.053419326 994.7749484 1267.774948 1 69Ber 71 ALB1 Zn3P2_beta 0.104414545 1026.472442 1299.472442 1 69Ber 72 ALB1 Zn3P2_beta 0.20418103 1143.740193 1416.740193 1 69Ber 73 ALB1 Zn3P2_beta 0.302857778 1173.072266 1446.072266 1 69Ber 74 ALB1 Zn3P2_beta 0.404247748 1188.012899 1461.012899 1 69Ber 75 ALB2 Zn3P2_beta 0.414322251 1184.302606 1457.302606 1 69Ber 76 ALB2 Zn3P2_beta 0.474257756 1120.764916 1393.764916 1 69Ber 77 ALB2 Zn3P2_beta 0.505659958 1088.081471 1361.081471 1 69Ber 78 ALB2 Zn3P2_beta 0.525164016 1028.61732 1301.61732 1 69Ber 79 ALB2 ZnP2_beta 0.601667964 1018.727529 1291.727529 1 69Ber 80 ALB2 ZnP2_beta 0.652351829 1025.300542 1298.300542 1 69Ber TABLE_END $ $ TABLE_HEAD 85 CREATE_NEW_EQUILIBRIUM @@,1 CHANGE_STATUS PHASE LIQ,@3=FIX 1 SET_CONDITION P=P0, X(LIQ,P)=@4 EXPERIMENT T=@6:2 $SET_ALT_CON GRAPHICS 3 @4 @6 @7 SET_ALL_START_VALUES @6 Y LABEL @2 COMMENT @8 TABLE_VALUES $1expnber 2label 3phase 4molfracP 5T_C 6T_K 7symbol 8ref 85 ALA1 Zn3P2_alpha 0.02108408 796.1875537 1069.187554 2 73Sch 86 ALA1 Zn3P2_alpha 0.021046073 807.8605622 1080.860562 2 73Sch 87 ALB1 Zn3P2_beta 0.040142691 882.6414631 1155.641463 2 73Sch 88 ALB1 Zn3P2_beta 0.040120347 889.6452682 1162.645268 2 73Sch 89 ALB1 Zn3P2_beta 0.062671689 934.0910765 1207.091076 2 73Sch 90 ALB1 Zn3P2_beta 0.062635346 945.7640849 1218.764085 2 73Sch 91 ALB1 Zn3P2_beta 0.082885859 969.1911133 1242.191113 2 73Sch 92 ALB1 Zn3P2_beta 0.082850311 980.8641218 1253.864122 2 73Sch 93 ALB1 Zn3P2_beta 0.102674046 999.6219467 1272.621947 2 73Sch 94 ALB1 Zn3P2_beta 0.102632312 1013.629557 1286.629557 2 73Sch 95 ALB1 Zn3P2_beta 0.12204956 1025.383577 1298.383577 2 73Sch 96 ALB1 Zn3P2_beta 0.122015528 1037.056585 1310.056585 2 73Sch 97 ALB1 Zn3P2_beta 0.141031827 1044.141402 1317.141402 2 73Sch 98 ALB1 Zn3P2_beta 0.1392847 1055.807046 1328.807046 2 73Sch 99 ALB1 Zn3P2_beta 0.154609565 1048.869523 1321.869523 2 73Sch 100 ALB1 Zn3P2_beta 0.154576768 1060.542531 1333.542531 2 73Sch 101 ALB1 Zn3P2_beta 0.172925879 1060.623542 1333.623542 2 73Sch 102 ALB1 Zn3P2_beta 0.172887344 1074.631153 1347.631153 2 73Sch 103 ALB1 Zn3P2_beta 0.174510767 1083.976924 1356.976924 2 73Sch 104 ALB1 Zn3P2_beta 0.190805201 1093.388978 1366.388978 2 73Sch 105 ALB1 Zn3P2_beta 0.190773749 1105.061986 1378.061986 2 73Sch 106 ALB1 Zn3P2_beta 0.224068012 1102.882042 1375.882042 2 73Sch 107 ALB1 Zn3P2_beta 0.224049868 1109.885848 1382.885848 2 73Sch 108 ALB1 Zn3P2_beta 0.225578589 1119.231619 1392.231619 2 73Sch 109 ALB1 Zn3P2_beta 0.272331556 1119.459924 1392.459924 2 73Sch 110 ALB1 Zn3P2_beta 0.272308737 1128.798331 1401.798331 2 73Sch 111 ALB1 Zn3P2_beta 0.272285918 1138.136737 1411.136737 2 73Sch 112 ALB1 Zn3P2_beta 0.302514309 1133.622192 1406.622192 2 73Sch 113 ALB1 Zn3P2_beta 0.302486834 1145.295201 1418.295201 2 73Sch 114 ALB1 Zn3P2_beta 0.346435574 1145.53087 1418.53087 2 73Sch 115 ALB1 Zn3P2_beta 0.345072774 1157.196514 1430.196514 2 73Sch 116 ALB1 Zn3P2_beta 0.373956195 1159.693139 1432.693139 2 73Sch 117 ALB1 Zn3P2_beta 0.375218804 1171.373512 1444.373512 2 73Sch 118 ALB1 Zn3P2_beta 0.399317253 1152.836627 1425.836627 2 73Sch 119 ALB1 Zn3P2_beta 0.400528585 1169.186204 1442.186204 2 73Sch 120 ALB2 Zn3P2_beta 0.412878173 1164.590647 1437.590647 2 73Sch 121 ALB2 Zn3P2_beta 0.414081987 1173.936418 1446.936418 2 73Sch 122 ALB2 ZnP32_beta 0.475079154 1139.300356 1412.300356 2 73Sch TABLE_END $ $ $------- Stabilization of AsSn at room T $CREATE_NEW_EQUIL 142, 1 $COMMENT stabilizing AsSn at room T $CHANGE_STATUS PHASE ASSN=DORMANT $CHANGE_STATUS PHASE LIQUID AS3SN4 BCT_A5 RHOMBOHEDRA_A7=ENTERED 0 $SET_CONDITION X(SN)=0.5 N=1 T=298 P=100000 $EXPERIMENT DGM(ASSN)>1E-3:1E-3 $SET_START_VAL NP(LIQUID)=0 Y(LIQUID,AS)=0.5 $ SAVE_WORKSPACES