Thermo-Calc software package

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Presentation transcript:

Thermo-Calc software package Calculations of phase diagrams using Thermo-Calc software package Content Equilibrium calculation using the Gibbs energy minimisation 1. The Gibbs energy for a system 2. The Gibbs energy for a phase Unary system: Sn (calculation of melting temperature, plotting thermodynamic functions) Phase diagram for the Sn-Bi system (Temperature - Composition) Calculation of invariant reaction (T, phase compositions, enthalpy) Calculation of thermodynamic properties of liquid phase Calculation of phase fraction diagram for Bi concentration 5, 25 and 43 mol.% Scheil solidification simulation for Sn-Bi alloys Calculation of phase diagram for Fe-C system Stable diagram 2. Metastable diagram

The Gibbs for a system and for a phase xB 1+3+5: G135=n1G1+n3G3+n5G5 1+2+4: G124=n1G1+n2G2+n4G4 1+3+4: G134=n1G1+n3G3+n4G4 2+4+5: G245=n2G2+n4G4+n5G5 2+4+6: G246=n2G2+n4G4+n6G6 2+3+5: G235=n2G2+n3G3+n5G5 3+4+6: G346=n3G3+n4G4+n6G6 3+5+6: G356=n3G3+n5G5+n6G6 xA

The Gibbs for a system and for a phase

The Gibbs for a system and for a phase

Property diagrams for unary system (Sn) Tm=505 K (232°C) L=Sn-Bct DHtr=-7.029 kJ/mol

Phase diagram of the Sn-Bi phase diagram

Gm-curves for the Sn-Bi phase diagram

Calculation of enthalpy (DH) of reaction 1Liq=A(Sn)+B(Bi) Stoichiometric coefficients A and B of invariant reaction are calculated by Lever rule b a c=X(Bi) - X(Sn) a=X(Bi) - XLiq b=XLiq - X(Sn) A=a/c B=b/c X(Sn) XLiq X(Bi) DH(Tinv)=ADH(Sn)+BDH(Bi)-DHLiq DH(412K)=-7.717 kJ/mol-at.

Calculation of thermodynamic properties of liquid phase Thermodynamic functions of mixing (enthalpy, entropy, Gibbs energy) in Liquid phase at 300°C Activity of Bi and Sn in Liqiud phase at 300°C

Phase fraction diagrams II III I II III

Scheil solidification simulation D.R. Askeland, P.P. Phule „The science and engineering of materials“ p. 370 ξ(liq)n – fraction of liquid calculated by lever rule at Tn

Scheil solidification simulation for Sn-5Bi alloy

Scheil solidification simulation for Sn-25Bi alloy

Scheil solidification simulation for Sn-43Bi alloy

Phase relations in the Fe-C system Fig.1. Stable diagram Fig. 2. Metastable diagram

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