| CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
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Theoretical Hardness of Zr3N4 Films |
| GAO Fa-Ming
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1 Key Laboratory of Applied Chemistry, Yanshan University, Qinhuangdao 066004
2 Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, K1A 0R6, Canada
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| Cite this article: |
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GAO Fa-Ming 2011 Chin. Phys. Lett. 28 076102 |
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Abstract The structures, energetics and properties for orthohombic Zr3N4 and cubic Zr3N4 are calculated by first−principles calculations. The agreement between the predicted properties with available experimental data is excellent. The cubic phase has a smaller volume (by 11.2%) and a slightly higher total energy (by 0.3 eV/pair), in comparison to the orthohombic phase. We elucidate the effects of stress on hardness of Zr3N4 films. The results show that the hardness of c−Zr3N4 increases up to 23% as the stress increases to 15 GPa.
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| Keywords:
61.50.Lt
62.20.Qp
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Received: 09 October 2010
Published: 29 June 2011
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| PACS: |
61.50.Lt
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(Crystal binding; cohesive energy)
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62.20.Qp
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(Friction, tribology, and hardness)
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