Ab initio study of electronic and thermodynamic properties of NdNi4Mg and NdNi4MgH4

被引：5
|
作者：
Tang, Bi-Yu [1 ,2 ]
Xiao, Xiao-Bing [1 ,2 ]
Zeng, Xiao-Qin [3 ]
Ding, Wen-Jiang [3 ]
Li, Wen [4 ]
机构：
[1] Guangxi Univ, Sch Chem & Chem Engn, Nanning 530004, Peoples R China
[2] Xiangtan Univ, Key Lab Low Dimens Mat & Applicat Technol, Minist Educ, Dept Phys, Changsha 411105, Hunan, Peoples R China
[3] Shanghai Jiao Tong Univ, Light Alloy Net Forming Natl Engn Res Ctr, Sch Mat Sci & Engn, Shanghai 200030, Peoples R China
[4] Changchun Univ, Dept Appl Phys, Changchun 130022, Peoples R China
来源：
SCRIPTA MATERIALIA | 2008年 / 59卷 / 02期
关键词：
hydrogen storage materials; first-principles calculations; electronic structure; thermodynamic properties;
D O I：
10.1016/j.scriptamat.2008.02.051
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
The crystal and electronic structure and the thermodynamic properties of NdNi4Mg and its hydride NdNi4MgH4 have been investigated by means of first-principles calculations. The calculated structural parameters are found to be in very good agreement with experimental data. The total electronic density of states shows that NdNi4MgH4 is still metallic. Taking into account zero-point corrections, the obtained enthalpies of formation for NdNi4Mg and NdNi4MgH4 are -224 and -290 kJ mol(-1), respectively. The reaction enthalpy for dehydrogenation of NdNi4MgH4 is only 33.0 kJ mol(-1) H-2, which proves theoretically that NdNi4MgH4 has a low dissociation temperature. (C) 2008 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
引用
收藏
页码：147 / 150
页数：4
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