Pressure-induced structural transition and thermodynamic properties of NbN and effect of metallic bonding on its hardness
文献类型：期刊论文
| 作者 | Z. H. Wang ; X. Y. Kuang ; X. F. Huang ; P. Lu ; A. J. Mao |
| 刊名 | Epl
 |
| 出版日期 | 2010 |
| 卷号 | 92期号:5 |
| 关键词 | mechanical-properties superhard materials 1st-principles nitrides niobium |
| ISSN号 | 0295-5075 |
| 中文摘要 | Using first- principles calculations, the elastic constants, thermodynamic properties and structural phase transition of NbN under high pressure are investigated by means of the pseudopotential plane- waves method, in addition to the effect of metallic bonding on its hardness. Three candidate structures are chosen to investigate NbN, namely, rocksalt (NaCl), NiAs and WC types. On the basis of the third- order Birch- Murnaghan equation of states, the transition pressure Pt (Pt = 200.64GPa) between the WC phase and the NaCl phase of NbN is predicted for the first time. Elastic constants, formation enthalpies, shear modulus, Young's modulus, and Poisson's ratio of NbN are derived. The calculated results are found to be in good agreement with the available experimental data and theoretical values. According to the quasi-harmonic Debye model, the Debye temperature under high pressure is derived from the average sound velocity. Moreover, the effect of metallic bonding on the hardness of NbN is investigated and the hardness shows a gradual decrease rather than increase under compression. This is a quantitative investigation on the structural and thermodynamic properties of NbN, and it still awaits experimental confirmation. Copyright (C) EPLA, 2010 |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31560]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | Z. H. Wang,X. Y. Kuang,X. F. Huang,et al. Pressure-induced structural transition and thermodynamic properties of NbN and effect of metallic bonding on its hardness[J]. Epl,2010,92(5). |
| APA | Z. H. Wang,X. Y. Kuang,X. F. Huang,P. Lu,&A. J. Mao.(2010).Pressure-induced structural transition and thermodynamic properties of NbN and effect of metallic bonding on its hardness.Epl,92(5). |
| MLA | Z. H. Wang,et al."Pressure-induced structural transition and thermodynamic properties of NbN and effect of metallic bonding on its hardness".Epl 92.5(2010). |
入库方式： OAI收割
来源：金属研究所
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