(Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties

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	(Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties
	Q. G. Zhang; B. Zhao; M. H. Fang; C. R. Liu; Q. M. Hu; F. Fang; D. L. Sun; L. Z. Ouyang; M. Zhu
	2012
发表期刊	Inorganic Chemistry
ISSN	0020-1669
卷号	51 期号:5 页码:2976-2983
摘要	The structural and hydrogen storage properties of (Nd1.5Mg0.5)Ni-7-based alloys (i.e., A(2)B(7)-type) with a coexistence of two structures (hexagonal 2H and rhombohedral 3R) are investigated in this study. In both 2H- and 3R-type A(2)B(7) structures, Mg atoms occupy Nd sites of Laves-type AB(2) subunits rather than those of AB(5) subunits because Mg substitution for Nd in the AB(2) subunits more significantly strengthens the ionic bond in the system. An increase in the A-atomic radius or the B-atomic radius stabilizes the 2H structure, but a decrease in the A-atomic radius or the B-atomic radius is favorable for formation of the 3R structure. The 2H-A(2)B(7) and 3R-A(2)B(7) phases in each alloy have quite similar equilibrium pressures upon hydrogen absorption and desorption, which show a linear relationship with the average subunit volume. The hydriding enthalpy for the (Nd1.5Mg0.5)Ni-7 compound is about -29.4 kJ/mol H-2 and becomes more negative with partial substitution of La for Nd and Co/Cu for Ni but less negative with partial substitution of Y for Nd.
部门归属	[zhang, qingan; zhao, bin; fang, miaohui] anhui univ technol, sch mat sci & engn, maanshan 243002, peoples r china. [liu, chaoren; hu, qingmiao] chinese acad sci, inst met res, shenyang 110016, peoples r china. [fang, fang; sun, dalin] fudan univ, dept mat sci, shanghai 200433, peoples r china. [ouyang, liuzhang; zhu, min] s china univ technol, sch mat sci & engn, guangzhou 510641, guangdong, peoples r china.;zhang, qg (reprint author), anhui univ technol, sch mat sci & engn, maanshan 243002, peoples r china.;zhang03jp@yahoo.com.cn; memzhu@scut.edu.cn
关键词	Initio Molecular-dynamics Total-energy Calculations Wave Basis-set Situ X-ray Crystal-structure Alloys Absorption System Mg Phase
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60453
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Q. G. Zhang,B. Zhao,M. H. Fang,et al. (Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties[J]. Inorganic Chemistry,2012,51(5):2976-2983.
APA	Q. G. Zhang.,B. Zhao.,M. H. Fang.,C. R. Liu.,Q. M. Hu.,...&M. Zhu.(2012).(Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties.Inorganic Chemistry,51(5),2976-2983.
MLA	Q. G. Zhang,et al."(Nd1.5Mg0.5)Ni-7-Based Compounds: Structural and Hydrogen Storage Properties".Inorganic Chemistry 51.5(2012):2976-2983.