Perspective on descriptors of mechanical behavior of cubic transition-metal carbides and nitrides
arxiv(2024)
摘要
Cubic rocksalt structured transition-metal carbides, nitrides, and related
alloys (TMC/Ns) are attractive for a wide variety of applications, notably as
hard, wear-resistant material. 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 for electronic
descriptors beyond VEC to explain and predict the mechanical behavior of the
cubic TMC/Ns. As such, we point out that descriptors that highlight differences
between constituent have been underused, along with semi-empirical models of
mechanical properties. Additionally, it appears promising to partition VEC into
contribution to ionic, covalent, and metallic bonds and we suggest that such
partition could provide more insight into predicting mechanical properties in
the future.
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