摘要
A set of thermodynamic descriptions of the temary compounds （mainly α-CulnSe2, δ-CulnSe2, Culn3Se5 and CulnsSe8） in the Cu-In-Se system was established by adopting sub-lattice model. The model parameters are carefully evaluated by integrating the experimental data of thermodynamic properties, phase equilibrium and theoretical calculation of formation energies of different point defects. The evaluated Gibbs energies of the compounds reasonably agree with that estimated from EMF experiment and ab initio calculation. The calculated phase relationships in the Cu-In-Se system are in accord with the experimental phase diagrams. The obtained standard enthalpy of formation of CulnSe2 is close to that reported in the literatures.
A set of thermodynamic descriptions of the temary compounds （mainly α-CulnSe2, δ-CulnSe2, Culn3Se5 and CulnsSe8） in the Cu-In-Se system was established by adopting sub-lattice model. The model parameters are carefully evaluated by integrating the experimental data of thermodynamic properties, phase equilibrium and theoretical calculation of formation energies of different point defects. The evaluated Gibbs energies of the compounds reasonably agree with that estimated from EMF experiment and ab initio calculation. The calculated phase relationships in the Cu-In-Se system are in accord with the experimental phase diagrams. The obtained standard enthalpy of formation of CulnSe2 is close to that reported in the literatures.
