Elastic properties of NaXH4 (X = B, Al)

被引：14
|
作者：
Zhang, Xiao-Dong [1 ]
Jiang, Zhen-Yi [1 ]
Hou, Yu-Qing [2 ]
Li, Li-Sha [1 ]
机构：
[1] NW Univ Xian, Inst Modern Phys, Xian 710069, Peoples R China
[2] NW Univ Xian, Dept Elect Sci, Xian 710069, Peoples R China
来源：
JOURNAL OF PHYSICS-CONDENSED MATTER | 2009年 / 21卷 / 27期
基金：
美国国家科学基金会;
关键词：
MOLECULAR-DYNAMICS; HYDROGEN STORAGE; PHASE-TRANSITION; METALS; NAALH4; CONSTANTS; HYDRIDES; ENERGY; LIBH4; NA;
D O I：
10.1088/0953-8984/21/27/275401
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Elastic properties of NaXH4 (X = B, Al) have been studied by first-principles calculations using a projected augmented plane-wave approach. The calculated elastic constants compare favorably with experimental values. Our calculations show that the theoretically calculated elastic constants and bulk moduli have small values compared with those of typical metals and intermetallic compounds, which indicates that NaXH4 (X = B, Al) are highly compressible. Comparison of bulk moduli B of different complex hydrides shows a correlation between B the decomposition temperatures. Also, we calculated the elastic anisotropies and the Debye temperatures from the elastic constants.
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页数：6
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