Elastic constants of NaCl under pressure via first-principles calculations
文献类型：期刊论文
| 作者 | X. H. Xiao ; J. Zhu ; X. R. Chen ; W. Q. Yang |
| 刊名 | Chinese Physics Letters
 |
| 出版日期 | 2006 |
| 卷号 | 23期号:10页码:2845-2847 |
| 关键词 | thermodynamic properties structural-properties molecular-dynamics phase-transitions sodium-chloride crystals temperatures potentials parameters energy |
| ISSN号 | 0256-307X |
| 中文摘要 | The elastic constants of the B1 structure NaCl under pressure are obtained by using the ab initio plane-wave pseudopotential density functional theory method. The obtained zero pressure lattice constant and elastic constants are in good agreement with the available experimental data. It is found that the elastic constants C-11 and C-12 and the bulk modulus B increase monotonically with pressure P, however C-44 increases monotonically when P <= 28 GPa and decreases when P > 28 GPA. Moreover, we discuss the B1-B2 structure phase transition of NaCl and obtain the transition pressure of 28.3 GPa. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/34600]  |
| 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. H. Xiao,J. Zhu,X. R. Chen,et al. Elastic constants of NaCl under pressure via first-principles calculations[J]. Chinese Physics Letters,2006,23(10):2845-2847. |
| APA | X. H. Xiao,J. Zhu,X. R. Chen,&W. Q. Yang.(2006).Elastic constants of NaCl under pressure via first-principles calculations.Chinese Physics Letters,23(10),2845-2847. |
| MLA | X. H. Xiao,et al."Elastic constants of NaCl under pressure via first-principles calculations".Chinese Physics Letters 23.10(2006):2845-2847. |
入库方式： OAI收割
来源：金属研究所
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