Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics
文献类型：期刊论文
| 作者 | Z. L. Liu ; X. L. Zhang ; L. C. Cai ; X. R. Chen ; Q. Wu ; F. Q. Jing |
| 刊名 | Journal of Physics and Chemistry of Solids
 |
| 出版日期 | 2008 |
| 卷号 | 69期号:11页码:2833-2840 |
| 关键词 | Equation of state Elastic properties Thermodynamic properties elastic-constants statistical ensembles anisotropic solids shock compression transition-metals pressure ta mo al molybdenum |
| ISSN号 | 0022-3697 |
| 中文摘要 | We performed molecular dynamics simulations with the extended Finnis-Sinclair (EFS) potential to investigate thermal equation of state (EOS), and melting and thermoelastic properties of tantalum. The agreement of the obtained thermal EOS with experiments at ambient conditions is reasonably good. The EFS potential with the two-phase method also reproduced very satisfyingly the high-pressure melting Curve, excellently consistent with both the experiments of melting temperature at ambient pressure and shock melting at high pressure. From molecular dynamics simulations, we also obtained the thermoelastic properties of Ta for temperatures up to 3000 K at ambient pressure. Fully including anharmonic effects in molecular dynamics, Our calculated elastic constants are in excellent agreement with experimental data. Shear modulus C decreases quickly with increasing temperature. (C) 2008 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32986]  |
| 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,X. L. Zhang,L. C. Cai,et al. Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics[J]. Journal of Physics and Chemistry of Solids,2008,69(11):2833-2840. |
| APA | Z. L. Liu,X. L. Zhang,L. C. Cai,X. R. Chen,Q. Wu,&F. Q. Jing.(2008).Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics.Journal of Physics and Chemistry of Solids,69(11),2833-2840. |
| MLA | Z. L. Liu,et al."Thermal equation of state, and melting and thermoelastic properties of bcc tantalum from molecular dynamics".Journal of Physics and Chemistry of Solids 69.11(2008):2833-2840. |
入库方式： OAI收割
来源：金属研究所
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