Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity
文献类型：期刊论文
| 作者 | Z. L. Liu ; L. C. Cai ; X. R. Chen ; Q. Wu ; F. Q. Jing |
| 刊名 | Journal of Physics-Condensed Matter
 |
| 出版日期 | 2009 |
| 卷号 | 21期号:9 |
| 关键词 | functional perturbation-theory transition-metals melting curve earths core single-crystal high-pressures ta iron gpa mo |
| ISSN号 | 0953-8984 |
| 中文摘要 | We report a detailed ab initio study for body-centered-cubic (bcc) Ta within the framework of the quasiharmonic approximation (QHA) to refine its thermal equation of state and thermodynamic properties. Based on the excellent agreement of our calculated phonon dispersion curve with experiment, the accurate thermal equations of state and thermodynamic properties are well reproduced. The thermal equation of state (EOS) and EOS parameters are considerably improved in our work compared with previous results by others. Furthermore, at high temperatures, the excellent agreement of our obtained thermal expansion and Hugoniot curves with experiments greatly verifies the validity of the quasiharmonic approximation at higher temperatures. It is known that pressure suppresses the vibrations of atoms from their equilibrium positions, i.e. the bondings among atoms are strengthened by pressure; for the same temperature, anharmonicity becomes less important at high pressure. Thus the highest valid temperature of the QHA can be reasonably extended to the larger range. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32141]  |
| 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. L. Liu,L. C. Cai,X. R. Chen,et al. Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity[J]. Journal of Physics-Condensed Matter,2009,21(9). |
| APA | Z. L. Liu,L. C. Cai,X. R. Chen,Q. Wu,&F. Q. Jing.(2009).Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity.Journal of Physics-Condensed Matter,21(9). |
| MLA | Z. L. Liu,et al."Ab initio refinement of the thermal equation of state for bcc tantalum: the effect of bonding on anharmonicity".Journal of Physics-Condensed Matter 21.9(2009). |
入库方式： OAI收割
来源：金属研究所
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