First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides

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	First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides
	C. H. Hu; R. J. Zhang; L. Q. Shi; D. M. Chen; Y. M. Wang; K. Yang
	2005
发表期刊	Materials Science and Engineering B-Solid State Materials for Advanced Technology
ISSN	0921-5107
卷号	123 期号:1 页码:13-19
摘要	The alloying effect on the electronic structure of La-Ni-M tritides is investigated using the first principles discrete variational X alpha(DV-X alpha) method. The calculated results show that the covalent interaction between atoms will play a much more important role in studying the alloying effect on chemical bonding characteristics in La-Ni-M tritides than ionic interaction. It is also found that in La-Ni-M tritides helium forms stronger covalent bonds with the weaker hydride forming elements than La. By analyzing the relation between the binding energy difference and bond order, our study indicates that after some alloying elements substituting for Ni locating in 3g site in tritides, the helium retention capability becomes stronger, changes as the following sequence: Al > Cr > Mn > Fe > Co > Ni, and is also very distinct for Cu although the chemical bonding between Cu atom and Ni atom is degraded drastically. (c) 2005 Published by Elsevier B.V.
部门归属	chinese acad sci, inst met res, shenyang 110016, peoples r china. fudan univ, appl ion beam phys lab, shanghai 200433, peoples r china.;wang, ym (reprint author), chinese acad sci, inst met res, 72 wenhua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Tritides Electronic Structure Chemical Bonding Helium Retention Iron Grain-boundary Intermetallic Compounds Electronic-structures Neutron-scattering Hydrogen Storage Metal Tritides Al Tritides Hydrides Dynamics Behavior
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WOS记录号	WOS:000232196200003
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/34872
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	C. H. Hu,R. J. Zhang,L. Q. Shi,et al. First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides[J]. Materials Science and Engineering B-Solid State Materials for Advanced Technology,2005,123(1):13-19.
APA	C. H. Hu,R. J. Zhang,L. Q. Shi,D. M. Chen,Y. M. Wang,&K. Yang.(2005).First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides.Materials Science and Engineering B-Solid State Materials for Advanced Technology,123(1),13-19.
MLA	C. H. Hu,et al."First principles study of the alloying effect on chemical bonding characteristics of helium in La-Ni-M tritides".Materials Science and Engineering B-Solid State Materials for Advanced Technology 123.1(2005):13-19.