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Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN₂ (TM = Ti, Zr, and Hf).

ABSTRACT: Motivated by recent successful synthesis of transition metal dinitride TiN₂, the electronic structure and mechanical properties of the discovered TiN₂ and other two family members (ZrN₂ and HfN₂) have been thus fully investigated by using first-principles calculations to explore the possibilities and provide guidance for future experimental efforts. The incompressible nature of these tetragonal TMN₂ (TM = Ti, Zr, and Hf) compounds has been demonstrated by the calculated elastic moduli, originating from the strong N-N covalent bonds that connect the TMN₈ units. However, as compared with traditional fcc transition metal mononitride (TMN), the TMN₂ possess a larger elastic anisotropy may impose certain limitations on

SUBMITTER: Zhang M

PROVIDER: S-EPMC5103277 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature

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Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN₂ (TM = Ti, Zr, and Hf).

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Dataset Information

Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN2 (TM = Ti, Zr, and Hf).

OmicsDI is part of the ELIXIR infrastructure

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Electronic bonding analyses and mechanical strengths of incompressible tetragonal transition metal dinitrides TMN₂ (TM = Ti, Zr, and Hf).