Phase stability of ternary antifluorite type compounds in the quasi-binary systems Mg2X-Mg2Y (X,Y=Si, Ge, Sn) via ab-initio calculations.

Romain Viennois (1) , Catherine Colinet (2) , Philippe Jund (1) , Jean-Claude Tedenac (1)

1 ICGM ICMMM - Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier
2 SIMaP - Science et Ingénierie des Matériaux et Procédés

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

Domaines: Matériaux

Romain Viennois, Catherine Colinet, Philippe Jund, Jean-Claude Tedenac. Phase stability of ternary antifluorite type compounds in the quasi-binary systems Mg2X-Mg2Y (X,Y=Si, Ge, Sn) via ab-initio calculations.. Intermetallics, 2012, 31C, pp.145-151. ⟨10.1016/j.intermet.2012.06.016⟩. ⟨hal-00734433⟩