Perspective on descriptors of mechanical behaviour of cubic transition-metal carbides and nitrides

Abstract

ABSTRACT Cubic rocksalt structured transition-metal carbides, nitrides (TMC/Ns), and related alloys, are attractive for a wide variety of applications, notably as hard, wear-resistant materials. To-date, valence electron concentration (VEC) is used as a good indicator of stability and mechanical properties of these refractory compounds. In this perspective, we argue for the need of electronic descriptors beyond VEC to explain and predict the mechanical behaviour of the cubic TMC/Ns. As such, we point out that descriptors that highlight differences between constituents, along with semi-empirical models of mechanical properties, have been underused. Additionally, it appears promising to partition VEC into contribution to ionic, covalent, and metallic bonds and we suggest that such partition could provide more insights into predicting mechanical properties in the future.