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- W3016104308 abstract "Transition metal nitrides have been long thought to hold a promise for hard materials. In this work, we systematically explored the crystal structures of transition metal nitrides via a model system, namely Ti–N system, to investigate their physical related properties employing a global structure searches within ab initio electronic structure framework. As a result of the advanced crystal structure searches, several stoichiometries, e.g. TiN5, TiN2, Ti3N4, TiN, Ti2N, and Ti3N, were found to become stable at high pressures. A sequence of stable Ti–N compounds identified all exhibit metallic behaviors with the evidence that several bands crossing the Fermi level. The present results do show these predicted compounds are hard materials as expected. The findings of new hard materials here put forward further understanding of the crystal structures and electronic properties of Ti–N compounds at high pressures." @default.
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- W3016104308 date "2020-07-01" @default.
- W3016104308 modified "2023-10-17" @default.
- W3016104308 title "Predicted crystal structures of titanium nitrides at high pressures" @default.
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- W3016104308 doi "https://doi.org/10.1016/j.commatsci.2020.109720" @default.
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