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First-principles study of elastic and thermodynamic properties oforthorhombic OsB4 under high pressure
| Content Provider | Semantic Scholar |
|---|---|
| Author | Yan, Hai-Yan Zhang, M. Huang, Duo-Hui |
| Copyright Year | 2013 |
| Abstract | The first-principles study on the elastic properties, elastic anisotropy and thermodynamic properties of the orthorhombic OsB4 is reported using density functional theory method with the ultrasoft pseudopotential scheme in the frame of the generalized gradient approximation. The calculated equilibrium parameters are in good agreement with the available theoretical data. A complete elastic tensor and crystal anisotropies of the ultra-incompressible OsB4 are determined in the pressure range of 0e50 GPa. By the elastic stability criteria, it is predicted that the orthorhombic OsB4 is stable below 50 GPa. By using the quasi-harmonic Debye model, the heat capacity, the coefficient of thermal expansion, and the Grüneisen parameter of OsB4 are also successfully obtained in the present work. 2012 Elsevier Masson SAS. All rights reserved. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | http://web.xidian.edu.cn/qunwei/files/20130122_105922.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
