alexa Vacancy hardening and softening in transition metal carbides and nitrides.
Materials Science

Materials Science

Journal of Powder Metallurgy & Mining

Author(s): Jhi SH, Louie SG, Cohen ML, Ihm J

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Abstract The effects of vacancies on mechanical properties of the transition metal carbides and nitrides are studied using the ab initio pseudopotential approach. Calculated shear elastic stiffness and electronic structures show that the vacancy produces entirely different effects on the mechanical strength of groups IVb nitrides and Vb carbides. It is found that the occupation of shear-unstable metallic dd bonding states changes essentially in an opposite way for the carbides and nitrides in the presence of vacancies, resulting in different responses to shear stress. Our study provides an atomistic understanding of the anomaly in hardness for these substoichiometric materials. This article was published in Phys Rev Lett and referenced in Journal of Powder Metallurgy & Mining

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