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By using evolutionary algorithm USPEX, we have predicted a number of stablezirconium carbides. In addition to the well-known rocksalt-type stoichiometricZrC (Fm-3m), present prediction also identifies five stable substoichiometriczirconium carbides adopting rocksalt-type structures with ordered carbonvacancies, Zr8C7 (P-1), Zr6C5 (C2/m), Zr5C4 (P-1), Zr3C2 (C2/m), and Zr2C(Fd-3m). The effects of carbon vacancies on structural and mechanicalproperties are investigated. We highlight that the distribution of carbonvacancies has significant influence on volume, Pugh's ratio, and hardness. Wefurther propose that hardness can be enhanced by replacing carbon vacancieswith suitable elements, in particular nitrogen and oxygen.

Effect of carbon vacancies on structural and mechanical properties of stable zirconium carbides: A first principles study