Application of shell model in molecular dynamics simulation to MgO
文献类型：期刊论文
| 作者 | Z. J. Liu ; X. L. Cheng ; X. R. Chen ; H. Zhang ; L. Y. Lu |
| 刊名 | Chinese Physics
 |
| 出版日期 | 2004 |
| 卷号 | 13期号:7页码:1096-1099 |
| 关键词 | equation of state breathing shell model molecular dynamics MgO lattice-dynamics crystals temperatures transitions periclase pressures cao |
| ISSN号 | 1009-1963 |
| 中文摘要 | The P-V-T equation of state of MgO has been simulated under high pressure and elevated temperature using the molecular dynamics (MD) method with the breathing shell model (BSM). It is found that the MD simulation with BSM is very successful in reproducing accurately the measured molar volumes of MgO over a wide range of temperature and pressure. In addition, the MD simulation reproduces accurately the measured volume compression data of MgO up to 100GPa at 300K. It is demonstrated that the MD simulated P-V-T equation of state of MgO could be applied as a useful internal pressure calibration standard at elevated temperatures and high pressures. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35475]  |
| 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. Liu,X. L. Cheng,X. R. Chen,et al. Application of shell model in molecular dynamics simulation to MgO[J]. Chinese Physics,2004,13(7):1096-1099. |
| APA | Z. J. Liu,X. L. Cheng,X. R. Chen,H. Zhang,&L. Y. Lu.(2004).Application of shell model in molecular dynamics simulation to MgO.Chinese Physics,13(7),1096-1099. |
| MLA | Z. J. Liu,et al."Application of shell model in molecular dynamics simulation to MgO".Chinese Physics 13.7(2004):1096-1099. |
入库方式： OAI收割
来源：金属研究所
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