Phase stability of ternary antifluorite type compounds in the quasi-binary systems Mg2X-Mg2Y (X,Y=Si, Ge, Sn) via ab-initio calculations.
Résumé
A first-principles study of the stability of ternary alloys based on the antifluorite structure with Mg2X chemical formula (X = Si, Ge and Sn) is reported in order to evaluate their potential for high temperature thermoelectric applications. For the end-members, we find that vertical bar E-form(Mg2Si)vertical bar