Etude ab initio de la stabilité structurale et mécanique de Mo2N.

Abstract

Transition metal nitrides are materials interest from the point of view of their structural, electronic and mechanical properties. This opens the applications in the field of anticorrosive machining, including micro-electronic coatings. Their high stability is due to the nature of the bonds, which are generally covalent or ionic, leaving the materials very cohesive. In this work, we used the ab initio calculations based on the DFT, to examine the structural and mechanical stability for the two phases of molybdenum nitride γ-Mo2N and β-Mo2N.