First-principles study of alloying effect of transition metals on He in titanium ditritide

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	First-principles study of alloying effect of transition metals on He in titanium ditritide
	Y. X. Wu; R. Yang; H. Zheng; Y. M. Wang
	2006
发表期刊	Journal of Nuclear Materials
ISSN	0022-3115
卷号	354 期号:1-3 页码:36-48
摘要	Due to its inert reactivity with almost elements, He-3 produced from tritium decay has extremely detrimental effects on the tritide. To refrain from this He-3-induced damage, an efficient way is to increase the stability of He-3 in metal tritide by alloying. Using a first-principles discrete variational method in two cluster models, one for a low He-3 concentration and the other for a high He-3 concentration, the authors study the alloying effect of 3d and 4d transition metals on the stability of He-3 in TiT2 system. It is found that the preferring and metastable sites of He-3 are affected by He-3 concentration : He-3 prefers to stay at original tetrahedral interstitial site when He-3 concentration is low but moves to octahedral site when He-3 concentration is high enough. A criterion of alloying effect is proposed, according to which Nb, Y, Zr, Pd, Ru, Tc, Rh, Cr, Mo and Ag are suggested to be the beneficial alloying elements for increasing the stability of He-3 in the alloyed TiT2 with a low He-3 concentration and Y, Nb, Mo, Zr, Cr, Tc, Ru, Rh and Cu for that with a high He-3 concentration. Our results of alloying effect are supported by the positron annihilation spectroscopy (PAS) measurements for He-implanted Ti, TiMoYAl and TiZrYAl films. (c) 2006 Elsevier B.V. All rights reserved.
部门归属	chinese acad sci, met res inst, shenyang natl lab mat sci, shenyang 110016, peoples r china. chinese acad sci, met res inst, dept special environm mat, shenyang 110016, peoples r china.;wang, ym (reprint author), chinese acad sci, met res inst, shenyang natl lab mat sci, 72 wenhua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Electronic Population Analysis Molecular Wave Functions Hydrogen Storage Alloys Intermetallic Hydride Bubble Formation Iron Clusters Helium Tritides Lcao Overlap
URL	查看原文
WOS记录号	WOS:000239109300004
引用统计	被引频次：8[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/321006/34586
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. X. Wu,R. Yang,H. Zheng,et al. First-principles study of alloying effect of transition metals on He in titanium ditritide[J]. Journal of Nuclear Materials,2006,354(1-3):36-48.
APA	Y. X. Wu,R. Yang,H. Zheng,&Y. M. Wang.(2006).First-principles study of alloying effect of transition metals on He in titanium ditritide.Journal of Nuclear Materials,354(1-3),36-48.
MLA	Y. X. Wu,et al."First-principles study of alloying effect of transition metals on He in titanium ditritide".Journal of Nuclear Materials 354.1-3(2006):36-48.