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
刊名	Materials Science and Engineering B-Solid State Materials for Advanced Technology
	2005
卷号	123 期号:1 页码:13-19
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
ISSN号	0921-5107
中文摘要	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.
原文出处	://WOS:000232196200003
公开日期	2012-04-14
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/34872]
专题	金属研究所_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.