Comparative study of the structural and thermodynamic properties of MgO at high pressures and high temperatures
文献类型：期刊论文
| 作者 | Song T(宋涛) ; Sun XW(孙晓伟) ; Liu YX(刘云霞) ; Liu ZJ(刘志军) ; Chen QF(陈全峰) ; Wang CW(王成伟) |
| 刊名 | Journal of Alloys and Compounds
 |
| 出版日期 | 2008 |
| 卷号 | 461页码:279-284 |
| 关键词 | MgO Thermodynamic properties Molecular dynamics simulation Shell model Breathing shell model |
| ISSN号 | 0925-8388 |
| 通讯作者 | 王成伟 |
| 中文摘要 | Shell model molecular dynamics (MD) method is used to predict the structure and thermodynamic properties of MgO at high temperatures and high pressures using the Stoneham–Sangster and Lewis–Catlow potentials, respectively. In order to account for the observed large departures from the Cauchy relation of the elastic constants of the MgO, the breathing shell model (BSM) is also introduced inMDsimulation, in which the repulsive radii of oxygen ions are allowed to deform isotropically under the effects of other ions in the crystal. The properties including the expansivity, constant-pressure heat capacity, isothermal bulk modulus are calculated in a wide range of temperatures (300–3000 K) and pressures (0–150 GPa). The obtained structural and thermodynamic parameters are compared with the available experimental data and other theoretical results. Compared with Stoneham–Sangster and Lewis–Catlow potentials, the MD simulation with BSM is very successful in reproducing accurately the measured volumes of MgO and the results are more compressible. Meanwhile, some thermodynamic parameters have been predicted at elevated temperatures and high pressures. The detailed knowledge of thermodynamic behavior of the major Earth-forming mineral—periclase (MgO) at extreme P–T conditions are of fundamental importance to our understanding of the Earth’s lower mantle and the history of the Earth’s formation. |
| 学科主题 | 材料科学与物理化学 |
| 收录类别 | SCI |
| 资助信息 | the Natural Science Foundations of Gansu Province of China under Grant No. 3ZS051-A25-027;3ZX062-B25-010;the ‘Qing Lan’ Talent Engineering Funds by Lanzhou Jiaotong University under Grant No. QL-06-22A;the National Natural Science Foundation of China under Grant No. 10674120;the Foundation of the Key Laboratory for Shock Wave and Detonation Physics Research of China Academy of Engineering Physics under Grant No. 9140C67120206ZS7502;the Foundation of Northwest Normal University Grant No. NWNU-KJCXGC-03-22 |
| 语种 | 英语 |
| WOS记录号 | WOS:000258036500059 |
| 公开日期 | 2013-03-28 |
| 源URL | [http://210.77.64.217/handle/362003/2610]  |
| 专题 | 兰州化学物理研究所_固体润滑国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Song T,Sun XW,Liu YX,et al. Comparative study of the structural and thermodynamic properties of MgO at high pressures and high temperatures[J]. Journal of Alloys and Compounds,2008,461:279-284. |
| APA | 宋涛,孙晓伟,刘云霞,刘志军,陈全峰,&王成伟.(2008).Comparative study of the structural and thermodynamic properties of MgO at high pressures and high temperatures.Journal of Alloys and Compounds,461,279-284. |
| MLA | 宋涛,et al."Comparative study of the structural and thermodynamic properties of MgO at high pressures and high temperatures".Journal of Alloys and Compounds 461(2008):279-284. |
入库方式： OAI收割
来源：兰州化学物理研究所
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