中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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://WOS:000241040300060
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

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。