Ab initio study of phase transition and bulk modulus of NaH
文献类型：期刊论文
| 作者 | X. W. Sun ; Q. F. Chen ; X. R. Chen ; L. C. Cai ; F. Q. Jing |
| 刊名 | Journal of Solid State Chemistry
 |
| 出版日期 | 2011 |
| 卷号 | 184期号:2页码:427-431 |
| 关键词 | NaH Phase transition Bulk modulus High pressure alkali-metal hydrides equation-of-state high-pressure x-ray approximation dynamics solids model rbh mgo |
| ISSN号 | 0022-4596 |
| 中文摘要 | The phase transition of NaH from NaCl- to CsCl-type structure is investigated by an ab initio plane-wave pseudopotential density functional theory method with the norm-conserving pseudopotential scheme in the frame of the generalized gradient approximation correction; the isothermal bulk modulus and its first and second pressure derivatives of the NaCl- and CsCl-type structures under high pressure and temperature are obtained through the quasi-harmonic Debye model. The phase transition obtained from the usual condition of equal enthalpies occurs at the pressure of 32 GPa, which is consistent with the experimental and other calculated values. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of cell volume V and lattice constant a on temperature T at zero pressure, the isothermal bulk modulus B(0) and its pressure derivatives B'(0) and B ''(0) on pressure P along isotherms 0, 300, and 600 K, are also successfully obtained. (C) 2010 Elsevier Inc. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/30691]  |
| 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 | X. W. Sun,Q. F. Chen,X. R. Chen,et al. Ab initio study of phase transition and bulk modulus of NaH[J]. Journal of Solid State Chemistry,2011,184(2):427-431. |
| APA | X. W. Sun,Q. F. Chen,X. R. Chen,L. C. Cai,&F. Q. Jing.(2011).Ab initio study of phase transition and bulk modulus of NaH.Journal of Solid State Chemistry,184(2),427-431. |
| MLA | X. W. Sun,et al."Ab initio study of phase transition and bulk modulus of NaH".Journal of Solid State Chemistry 184.2(2011):427-431. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。