| First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond | |
| Z. J. Fu; G. F. Ji; X. R. Chen; Q. Q. Gou | |
| 2009 | |
| Source Publication | Communications in Theoretical Physics
 |
| ISSN | 0253-6102 |
| Volume | 51Issue:6Pages:1129-1134 |
| Abstract | The elastic constants and thermodynamic properties of diamond are investigated by using the CRYSTAL03 program. The lattice parameters, the bulk modulus, the heat capacity, the Gruneisen parameter, and the Debye temperature are obtained. The results are in good agreement with the available experimental and theoretical data. Moreover, the relationship between V/V(0) and pressure, the elastic constants under high pressure are successfully obtained. Especially, the elastic constants of diamond under high pressure are firstly obtained theoretically. At the same time, the variations of the thermal expansion a with pressure P and temperature Tare obtained systematically in the ranges of 0-870 GPa and 0-1600 K. |
| description.department | [fu zhi-jian; chen xiang-rong; gou qing-quan] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [ji guang-fu] china acad engn phys, inst fluid phys, lab shock wave & detonat phys res, mianyang 621900, peoples r china. [chen xiang-rong] chinese acad sci, int ctr mat phys, shenyang 110016, peoples r china.;chen, xr (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china;xrchen@126.com |
| Keyword | Density Functional Theory Elastic Constants Thermodynamic Properties Diamond Ab-initio Calculations Vibrational Frequencies High-pressure Bulk Modulus Temperature Constants Exchange Accurate Energy Phase |
| URL | 查看原文 |
| WOS ID | WOS:000267265700031 |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/31915 |
| Collection | 中国科学院金属研究所 |
| Recommended Citation GB/T 7714 | Z. J. Fu,G. F. Ji,X. R. Chen,et al. First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond[J]. Communications in Theoretical Physics,2009,51(6):1129-1134. |
| APA | Z. J. Fu,G. F. Ji,X. R. Chen,&Q. Q. Gou.(2009).First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond.Communications in Theoretical Physics,51(6),1129-1134. |
| MLA | Z. J. Fu,et al."First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond".Communications in Theoretical Physics 51.6(2009):1129-1134. |
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