| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Mechanical and Electronic Properties of Iridium Nitride |
| LIU Qiang, PENG Wei-Min, PENG Feng** |
College of Physics and Electronic Information, Luoyang Normal University, Luoyang 471022
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| Cite this article: |
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LIU Qiang, PENG Wei-Min, PENG Feng 2014 Chin. Phys. Lett. 31 086202 |
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Abstract Based on the structures of known transition metal compounds, the phase stabilities and mechanical properties of iridium nitride (IrN) in nine structures are explored by using ab initio calculations. The calculation results show that MnP-structured IrN (MnP–IrN) is not only the most energetically stable, but also mechanically and dynamically stable at the ground state. The hardness is estimated to be 12 GPa.
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| PACS: |
62.20.-x
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(Mechanical properties of solids)
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61.50.Ah
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(Theory of crystal structure, crystal symmetry; calculations and modeling)
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71.20.Be
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(Transition metals and alloys)
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64.30.Ef
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(Equations of state of pure metals and alloys)
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