Transition metal alloying effects on chemical bonding in TiH2

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	Transition metal alloying effects on chemical bonding in TiH2
	R. Yang; Y. M. Wang; Y. Zhao; L. B. Wang; H. Q. Ye; C. Y. Wang
	2002
发表期刊	Acta Materialia
ISSN	1359-6454
卷号	50 期号:1 页码:109-120
摘要	By use of the linear-combination-of-atomic-orbital (LCAO) method for a cluster model, we study the alloying effect on chemical bonding in TiH2 systems. In order to verify that the cluster model is suitable for describing the crystal behavior. the electronic structures in pure dihydrides. such as ScH2, TiH2, VH2, YH2, ZrH2 and NbH2 are calculated. Good agreement of the variant trend of the metal-hydrogen interaction with that of the enthalpy of formation for each pure dihydride is found, and the ionic and covalent contributions to the metal-hydrogen interaction are evaluated quantitatively as a reference for judging their contributions in the alloyed TiH2. The alloying effect on the ionic interaction of alloyed TiH2 is somewhat weaker than that on the covalent interaction. It is found that hydrogen makes a stronger covalent bond with the weaker hydride forming elements and hydride non-forming elements rather than the stronger hydride forming elements if there exist Ti atoms in the neighborhood in the alloyed TiH2. This trend can be understood by the orbital bonding analysis. The energy interval and orbital overlap contributions to the interaction between metal and hydrogen atoms are discussed qualitatively. (C) 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.
部门归属	chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. cent iron & steel res inst, beijing 100081, peoples r china.;wang, ym (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china
关键词	Bonding Ab Initio Calculation Hydrides Electronic Structure Electronic-structure Intermetallic Hydride Hydrogen Storage Binding-energy Band-structure Zirconium Dihydrides Clusters Niobium Systems
URL	查看原文
WOS记录号	WOS:000173485900012
引用统计	被引频次：18[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/321006/36492
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	R. Yang,Y. M. Wang,Y. Zhao,et al. Transition metal alloying effects on chemical bonding in TiH2[J]. Acta Materialia,2002,50(1):109-120.
APA	R. Yang,Y. M. Wang,Y. Zhao,L. B. Wang,H. Q. Ye,&C. Y. Wang.(2002).Transition metal alloying effects on chemical bonding in TiH2.Acta Materialia,50(1),109-120.
MLA	R. Yang,et al."Transition metal alloying effects on chemical bonding in TiH2".Acta Materialia 50.1(2002):109-120.