Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory
文献类型：期刊论文
| 作者 | C. Lu ; X. Y. Kuang ; Q. S. Zhu |
| 刊名 | Journal of Physical Chemistry B
 |
| 出版日期 | 2008 |
| 卷号 | 112期号:44页码:13898-13905 |
| 关键词 | b1-b2 phase-transition 1st-principles calculations electronic-structure high-temperatures 1st principles bulk modulus nacl crystals halides energy |
| ISSN号 | 1520-6106 |
| 中文摘要 | Using first-principles calculations, the elastic constants, the thermodynamic properties, and the structural phase transition between the B1 (rocksalt) and the B2 (cesium chloride) phases of NaCl are investigated by means of the pseudopotential plane-waves method. The calculations are performed within the generalized gradient approximation to density functional theory with the Perdew-Burke-Ernzerhof exchange-correlation functional. On the basis of the third-order Birch-Murnaghan equation of states, the transition pressure P-t between the B1 phase and the B2 phase of NaCl is determined. The calculated values are generally speaking in good agreement with experiments and with similar theoretical calculations. From the theoretical calculations, the shear modulus, Young's modulus, rigidity modulus, and Poisson's ratio of NaCl are derived. According to the quasi-harmonic Debye model, we estimated the Debye temperature of NaCl from the average sound velocity. Moreover, the pressure derivatives of elastic constants, partial derivative C-11/partial derivative P, partial derivative C-12/partial derivative P, partial derivative C-44/partial derivative P, partial derivative S-11/partial derivative P, partial derivative S-12/partial derivative P, and partial derivative S-44/partial derivative P, for NaCl crystal are investigated for the first time. This is a quantitative theoretical prediction of the elastic and thermodynamic properties of NaCl, and it still awaits experimental confirmation. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32988]  |
| 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 | C. Lu,X. Y. Kuang,Q. S. Zhu. Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory[J]. Journal of Physical Chemistry B,2008,112(44):13898-13905. |
| APA | C. Lu,X. Y. Kuang,&Q. S. Zhu.(2008).Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory.Journal of Physical Chemistry B,112(44),13898-13905. |
| MLA | C. Lu,et al."Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory".Journal of Physical Chemistry B 112.44(2008):13898-13905. |
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。