Phase transition, mechanical properties and stability of strontium chalcogenides under high pressure

被引：31
|
作者：
Bhardwaj, Purvee [2 ]
Singh, Sadhna [1 ]
Gaur, N. K. [1 ]
机构：
[1] Barkatullah Univ, Dept Phys, Bhopal 462026, India
[2] MP Bhoj Open Univ, Ctr Basic Sci, Bhopal 462016, India
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2009年 / 897卷 / 1-3期
关键词：
A; Chalcogenides; C; High-pressure; D. Crystal structure; D. Mechanical properties; D. Phase transition; EQUATION-OF-STATE; ELASTIC-CONSTANTS; BEHAVIOR; 1ST-PRINCIPLE; SRS;
D O I：
10.1016/j.theochem.2008.11.033
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
phase transition pressure, relative volume change and mechanical properties of strontium chalcogenides (SrX. X = S, Se, Te) have been studied. A potential model has been developed which includes Coulombic, three-body interaction, van der Waals forces, and overlap repulsive interaction operative Lip to second neighbor ions. This model is improved by including the covalency effects. It is found that the inclusion of covalency effect has improved the results. (c) 2008 Elsevier B.V. All rights reserved.
引用
收藏
页码：95 / 99
页数：5
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