$ $ Database for Li-C from A. Kozlov et al. 2013 $ $ A. Kozlov, M. Seyring, M. Drue, M. Rettenmayr, R. Schmid-Fetzer, $ Int. J. Mater. Res., 104, 1066-78(2013). $ $ Dataset created 2016.12.11 by Bengt Hallstedt. $ 2021.01.24: Modified for use with GES6. $ $ Solubility of C in solid Li is not considered. $ $ ------------------------------------------------------------------------------ TEMP-LIM 298.15 6000.00 ! $ $ELEMENT NAME REF. STATE ATOMIC MASS H298-H0 S298 ! $ ELEMENT VA VACUUM 0.0 0.0 0.0 ! ELEMENT C GRAPHITE 12.011 1054.0 5.7423 ! ELEMENT LI BCC_A2 6.941 4632.00 29.12 ! $ ------------------------------------------------------------------------------ $ Species $ SPECIE C2 C2 ! SPECIE C3 C3 ! SPECIE C4 C4 ! SPECIE C5 C5 ! SPECIE C60 C60 ! SPECIE LI2 LI2 ! $ ------------------------------------------------------------------------------ $ Phase definitions $ PHASE LIQUID:L % 1 1 ! CONST LIQUID:L : C LI : ! $ $ Fcc (cF4, Fm-3m) and MeX (cF8, Fm-3m) $ PHASE FCC_A1 %A 2 1 1 ! CONST FCC_A1 : LI : VA : ! $ $ Bcc (cI2, Im-3m) $ PHASE BCC_A2 %B 2 1 3 ! CONST BCC_A2 : LI : VA : ! $ $ Hcp (hP2, P6_3/mmc) and Me2X (NiAs-type, hP4, P6_3/mmc, B8_1) $ PHASE HCP_A3 % 2 1 0.5 ! CONST HCP_A3 : LI : VA : ! $ $ Prototype C (cF8, Fd-3m) $ PHASE DIAMOND_A4 % 1 1 ! CONST DIAMOND_A4 : C : ! $ $ Prototype C (hP4, P6_3/mmc) $ PHASE GRAPHITE_A9 % 1 1 ! CONST GRAPHITE_A9 : C : ! $ $ Prototype Rb2O2 (oI8, Immm) $ PHASE LI2C2_ALPHA % 2 1 1 ! CONST LI2C2_ALPHA : LI : C : ! $ $ Prototype CaF2 (cF12, Fm-3m) $ PHASE LI2C2_C1 % 2 1 1 ! CONST LI2C2_C1 : LI : C : ! $ $ Prototype LiC6 (hP7, P6/mmm) $ PHASE LIC6 % 2 1 6 ! CONST LIC6 : LI : C : ! $ PHASE GAS:G % 1 1 ! CONST GAS:G : C C2 C3 C4 C5 C60 LI LI2 : ! $ ------------------------------------------------------------------------------ $ Defaults $ DEFINE-SYSTEM-DEFAULT ELEMENT 2 ! DEFAULT-COM DEFINE_SYSTEM_ELEMENT VA ! TYPE-DEF % SEQ * ! TYPE-DEF A GES AMEND_PHASE_DESCRIPTION @ MAGNETIC -3 0.28 ! TYPE-DEF B GES AMEND_PHASE_DESCRIPTION @ MAGNETIC -1 0.4 ! FUNCTION ZERO 298.15 0; 6000 N ! FUNCTION UN_ASS 298.15 0; 6000 N ! FUNCTION R 298.15 +8.31451; 6000 N ! FUNCTION RTLNP 298.15 +8.31451*T*LN(1E-05*P); 6000 N ! $ ------------------------------------------------------------------------------ $ Element data $ ------------------------------------------------------------------------------ $ C $ PAR G(GRAPHITE_A9,C),, +GHSERCC;,, N 91Din ! PAR G(DIAMOND_A4,C),, +GDIACC;,, N 91Din ! PAR G(LIQUID,C),, +GHSERCC+117369-24.63*T;,, N 91Din ! $ PAR G(GAS,C),, +F3880T+RTLNP;,, N 97SUB ! PAR G(GAS,C2),, +F4635T+RTLNP;,, N 97SUB ! PAR G(GAS,C3),, +F5109T+RTLNP;,, N 97SUB ! PAR G(GAS,C4),, +F5190T+RTLNP;,, N 97SUB ! PAR G(GAS,C5),, +F5273T+RTLNP;,, N 97SUB ! PAR G(GAS,C60),, +F3869T+RTLNP;,, N 97SUB ! $ FUNCTION GHSERCC 298.15 -17368.441+170.73*T-24.3*T*LN(T) -4.723E-04*T**2+2562600*T**(-1)-2.643E+08*T**(-2)+1.2E+10*T**(-3); 6000.00 N ! FUNCTION GDIACC 298.15 -16359.441+175.61*T-24.31*T*LN(T) -4.723E-04*T**2+2698000*T**(-1)-2.61E+08*T**(-2)+1.11E+10*T**(-3); 6000.00 N ! $ C(g) FUNCTION F3880T 298.15 +710430.933-17.7062915*T-20.97529*T*LN(T) +1.998237E-04*T**2-3.34617167E-08*T**3+1680.6515*T**(-1); 3400.00 Y +698015.711+2.57175229*T-23.05071*T*LN(T) -6.04604E-05*T**2+6.74291667E-10*T**3+8558245*T**(-1); 10000.00 Y +736197.571-32.7975305*T-19.44529*T*LN(T) -1.5396035E-04*T**2-6.15402167E-11*T**3-56188350*T**(-1); 20000.00 N ! $ C2(g) FUNCTION F4635T 298.15 +803005.137+419.91537*T-97.48141*T*LN(T) +0.08202995*T**2-1.97357E-05*T**3+690749.5*T**(-1); 500.00 Y +826732.963-2.78396986*T-30.08349*T*LN(T) -0.002621389*T**2+8.30959667E-08*T**3-868501*T**(-1); 4300.00 Y +850321.492-26.7776258*T-27.96957*T*LN(T) -0.0019408995*T**2+3.222655E-08*T**3-22380050*T**(-1); 12000.00 Y +409662.375+520.538141*T-86.66656*T*LN(T) +0.0015642485*T**2-7.28093667E-09*T**3+6.04612E+08*T**(-1); 20000.00 N ! $ C3(g) FUNCTION F5109T 298.15 +829826.554-14.7696342*T-32.21563*T*LN(T) -0.014548565*T**2+1.77806833E-06*T**3-100277.6*T**(-1); 1000.00 Y +809388.443+179.252911*T-59.93982*T*LN(T) +0.0025413955*T**2-2.54139667E-07*T**3+2769455*T**(-1); 2800.00 Y +959399.017-367.175864*T+7.286391*T*LN(T) -0.010483215*T**2+2.00694833E-07*T**3-58720050*T**(-1); 5100.00 Y +645204.419+237.848567*T-60.73106*T*LN(T) -0.0047721765*T**2+1.3846755E-07*T**3+1.945987E+08*T**(-1); 8000.00 Y -79243.2065+1580.271*T-211.8741*T*LN(T) +0.009202285*T**2-1.030498E-07*T**3+8.44019E+08*T**(-1); 10000.00 N ! $ C4(g) FUNCTION F5190T 298.15 +1015583.43+114.927797*T-53.39543*T*LN(T) -0.01399763*T**2+8.26027167E-07*T**3+181008.25*T**(-1); 2500.00 Y +937071.116+522.054722*T-106.1735*T*LN(T) +0.0016641645*T**2-4.03015E-08*T**3+21906740*T**(-1); 7000.00 Y +974994.002+406.652033*T-92.4518*T*LN(T) -2.6888155E-04*T**2+7.07303167E-09*T**3+7587140*T**(-1); 10000.00 N ! $ C5(g) FUNCTION F5273T 298.15 +1028316.51+169.994577*T-62.97185*T*LN(T) -0.0317015*T**2+4.09694E-06*T**3+186275.3*T**(-1); 900.00 Y +999750.246+470.150389*T-106.5965*T*LN(T) -0.0014783715*T**2+7.07236167E-08*T**3+3747842.5*T**(-1); 3500.00 Y +990603.917+513.736613*T-112.1708*T*LN(T) -6.611165E-06*T**2+1.10554567E-10*T**3+6565820*T**(-1); 10000.00 N ! $ C60(g) FUNCTION F3869T 298.15 +2466802.51+88.4522291*T+10.293*T*LN(T) -1.15472*T**2+1.77008333E-04*T**3+4621630*T**(-1); 800.00 Y +1709986.12+9262.2894*T-1356.31*T*LN(T) -0.0366229*T**2+1.98371667E-06*T**3+84578000*T**(-1); 3300.00 N ! $ ------------------------------------------------------------------------------ $ Li $ PAR G(BCC_A2,LI:VA) 200.00 +GHSERLI; 3000 N 91Din ! PAR G(FCC_A1,LI:VA) 200.00 +GHSERLI-108+1.3*T; 3000 N 91Din ! PAR G(HCP_A3,LI:VA) 200.00 +GHSERLI-154+2*T; 3000 N 91Din ! PAR G(LIQUID,LI) 200.00 +GLIQLI; 3000 N 91Din ! $ PAR G(GAS,LI),, +F12385T+RTLNP;,, N 97SUB ! PAR G(GAS,LI2),, +F12463T+RTLNP;,, N 97SUB ! $ FUNCTION GHSERLI 200.00 -10583.817+217.637482*T-38.940488*T*LN(T) +0.035466931*T**2-1.9869816E-05*T**3+159994*T**(-1); 453.60 Y -559579.123+10547.8799*T-1702.88865*T*LN(T) +2.25832944*T**2-5.71066077E-04*T**3+33885874*T**(-1); 500.00 Y -9062.994+179.278285*T-31.2283718*T*LN(T) +0.002633221*T**2-4.38058E-07*T**3-102387*T**(-1); 3000.00 N ! FUNCTION GLIQLI 200.00 +2700.205-5.795621*T+GHSERLI; 250.00 Y +12015.027-362.187078*T+61.6104424*T*LN(T) -0.182426463*T**2+6.3955671E-05*T**3-559968*T**(-1); 453.60 Y -6057.31+172.652183*T-31.2283718*T*LN(T) +0.002633221*T**2-4.38058E-07*T**3-102387*T**(-1); 500.00 Y +3005.684-6.626102*T+GHSERLI; 3000.00 N ! $ Li(g) FUNCTION F12385T 298.15 +152984.64+2.33568506*T-21.07772*T*LN(T) +2.515552E-04*T**2-3.41354333E-08*T**3+7690.735*T**(-1); 2400.00 Y +183390.413-110.69493*T-7.20516*T*LN(T) -0.002217371*T**2+2.443155E-08*T**3-11648370*T**(-1); 4800.00 Y +109652.446+17.2445126*T-21.24264*T*LN(T) -0.0015038825*T**2+3.76717667E-08*T**3+50092500*T**(-1); 8800.00 Y -72231.6406+344.035356*T-57.87689*T*LN(T) +0.0017448465*T**2-1.58650733E-08*T**3+2.178053E+08*T**(-1); 10000.00 N ! $ Li2(g) FUNCTION F12463T 298.15 +203319.119+52.2617041*T-37.02637*T*LN(T) -8.421915E-04*T**2-1.078653E-07*T**3+65874.15*T**(-1); 1100.00 Y +200885.055+48.6776391*T-35.9057*T*LN(T) -0.0039990175*T**2+5.08151333E-07*T**3+883657*T**(-1); 1900.00 Y +137315.894+473.019388*T-93.02457*T*LN(T) +0.018440525*T**2-1.12358533E-06*T**3+13866255*T**(-1); 3100.00 Y +638944.289-1507.74849*T+153.9314*T*LN(T) -0.035715045*T**2+1.10781833E-06*T**3-1.776338E+08*T**(-1); 5100.00 Y -624845.177+1789.13827*T-234.2722*T*LN(T) +0.0173718*T**2-2.55232167E-07*T**3+5.95322E+08*T**(-1); 6000.00 N ! $ ------------------------------------------------------------------------------ $ Binary system $ $ A. Kozlov, M. Seyring, M. Drue, M. Rettenmayr, R. Schmid-Fetzer, $ Int. J. Mater. Res., 104, 1066-78(2013). $ $ Checked against paper. Checked at 6000 K. $ $ Solubility of C in solid Li is not considered. $ PAR L(LIQUID,C,LI;0),, -79002.3+26.9249*T;,, N 13Koz ! $ PAR G(LI2C2_ALPHA,LI:C),, +GHSERLI+GHSERCC -32740+22.048*T;,, N 13Koz ! PAR G(LI2C2_C1,LI:C),, +GHSERLI+GHSERCC -29920+18.1602*T;,, N 13Koz ! PAR G(LIC6,LI:C),, +GHSERLI+6*GHSERCC -15400+14*T;,, N 13Koz ! $ ------------------------------------------------------------------------------ $ $ LIST-OF-REFERENCE NUMBER SOURCE Null 'Unknown source' Same 'Same or similar interaction as in the corresponding stable phase' 91Din 'A.T. Dinsdale, Calphad, 15, 317-425(1991).' 97SUB 'SGTE substance database, version 1997' 13Koz 'A. Kozlov, M. Seyring, M. Drue, M. Rettenmayr, R. Schmid-Fetzer, Int. J. Mater. Res., 104, 1066-78(2013); Li-C' !