Molecular dynamics simulations of the melting curve of tantalum under pressure
文献类型：期刊论文
| 作者 | Z. L. Liu ; L. C. Cai ; X. R. Chen ; F. Q. Jing |
| 刊名 | Physical Review B
 |
| 出版日期 | 2008 |
| 卷号 | 77期号:2 |
| 关键词 | equation-of-state bcc transition-metals shock compression ta mo phase al hugoniots aluminum copper |
| ISSN号 | 1098-0121 |
| 中文摘要 | We have performed coexistence phase molecular dynamics (MD) simulations to investigate the melting curve of tantalum over a wide range of pressures. To ensure faithful MD simulations, three types of potentials, including the extended Finnis-Sinclair (EFS) potential, the long-range empirical potential (LREP), and the force-matching (FM) potential, are fully tested. Through a series of tests, such as equation of states, thermal expansion, and other thermodynamic properties for liquid Ta, we have found that the EFS potential is the reliable potential for simulating both solid and liquid Ta. The EFS potential can also produce a satisfying melting curve, consistent well with both experiments of ambient pressure and shock melting at high pressure. However, the other two melting curves from the LREP and the FM potential have not so satisfying agreement with shocking melting at high pressure. Hence we recommend that the EFS should be the reliable potential for simulating melting properties of Ta as well as other properties of solid and liquid Ta. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32985]  |
| 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. Molecular dynamics simulations of the melting curve of tantalum under pressure[J]. Physical Review B,2008,77(2). |
| APA | Z. L. Liu,L. C. Cai,X. R. Chen,&F. Q. Jing.(2008).Molecular dynamics simulations of the melting curve of tantalum under pressure.Physical Review B,77(2). |
| MLA | Z. L. Liu,et al."Molecular dynamics simulations of the melting curve of tantalum under pressure".Physical Review B 77.2(2008). |
入库方式： OAI收割
来源：金属研究所
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