Atomistic properties of helium in hcp titanium: A first-principles study

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	Atomistic properties of helium in hcp titanium: A first-principles study
	Y. L. Wang; S. Liu; L. J. Rong; Y. M. Wang
	2010
发表期刊	Journal of Nuclear Materials
ISSN	0022-3115
卷号	402 期号:1 页码:55-59
摘要	First-principles calculations based on density functional theory have been performed to investigate the behaviors of He in hcp-type Ti. The most favorable interstitial site for He is not an ordinary octahedral or tetrahedral site, but a novel interstitial site (called FC) with a formation energy as low as 2.67 eV, locating the center of the face shared by two adjacent octahedrons. The origin was further analyzed by composition of formation energy of interstitial He defects and charge density of defect-free hcp Ti. It has also been found that an interstitial He atom can easily migrate along (0 0 1) direction with an activation energy of 0.34 eV and be trapped by another interstitial He atom with a high binding energy of 0.66 eV. In addition, the small He clusters with/without Ti vacancy have been compared in details and the formation energies of He(n)V clusters with a pre-existing Ti vacancy are even higher than those of He clusters until n >= 3. (C) 2010 Elsevier B.V. All rights reserved.
部门归属	[wang, yong-li; liu, shi; rong, li-jian] chinese acad sci, inst met res, mat special environm dept, shenyang 110016, peoples r china. [wang, yuan-ming] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;liu, s (reprint author), chinese acad sci, inst met res, mat special environm dept, 72 wenhua rd, shenyang 110016, peoples r china;sliu@imr.ac.cn
关键词	Aged Palladium Tritide Molecular-dynamics Metals Bubbles Decay Diffusion Solids Atoms Films Tem
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WOS记录号	WOS:000279612500007
引用统计	被引频次：16[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/321006/31549
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. L. Wang,S. Liu,L. J. Rong,et al. Atomistic properties of helium in hcp titanium: A first-principles study[J]. Journal of Nuclear Materials,2010,402(1):55-59.
APA	Y. L. Wang,S. Liu,L. J. Rong,&Y. M. Wang.(2010).Atomistic properties of helium in hcp titanium: A first-principles study.Journal of Nuclear Materials,402(1),55-59.
MLA	Y. L. Wang,et al."Atomistic properties of helium in hcp titanium: A first-principles study".Journal of Nuclear Materials 402.1(2010):55-59.