First-Principle Calculations for Elastic and Thermodynamic Properties of Diamond
文献类型：期刊论文
| 作者 | Z. J. Fu ; G. F. Ji ; X. R. Chen ; Q. Q. Gou |
| 刊名 | Communications in Theoretical Physics
 |
| 出版日期 | 2009 |
| 卷号 | 51期号:6页码:1129-1134 |
| 关键词 | density functional theory elastic constants thermodynamic properties diamond ab-initio calculations vibrational frequencies high-pressure bulk modulus temperature constants exchange accurate energy phase |
| ISSN号 | 0253-6102 |
| 中文摘要 | 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. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31915]  |
| 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. 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. |
入库方式： OAI收割
来源：金属研究所
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