Thermodynamic description of the phase diagram and thermodynamic properties of the BI–K binary system

Abstract EN

The Bi-K binary system is reassessed by coupling CALPHAD approach and first-principles calculations.

the calculated lattice parameters and enthalpies of formation have been obtained from density functional theory as implemented in the VASP (Vienna Ab-initio simulation package) code.

the whole system is optimized by CALPHAD method, where the liquid solution is described by the associate model and the binary compounds are described as stoichiometric phases.

a good agreement has been obtained between the experimental data, first principles calculation and the thermodynamic optimization.