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Unified mechanism for hydrogen trapping at metal vacancies
W. W. Xing; X. Q. Chen; Q. Xie; G. Lu; D. Z. Li; Y. Y. Li
2014
Source PublicationInternational Journal of Hydrogen Energy
ISSN0360-3199
Volume39Issue:21Pages:11321-11327
AbstractInteraction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. H segregation or trapping at lattice defects plays a crucial role in determining the properties of these materials. Through first-principles simulations, we propose a unified mechanism involving charge transfer associated strain destabilization to understand H segregation behavior at vacancies. We discover that H prefers to occupy interstitials with high pre-existing charge densities and the availability of such interstitials sets the limit on H trapping capacity at a vacancy. Once the maximum H capacity is reached, the dominant charge donors switch from the nearest-neighbor (NN) to the next-nearest-neighbor (NNN) metal atoms. Accompanying with this long-range charge transfer, the sharply increased reorganization energy would occur, leading to the instability of the H-vacancy complex. The physical picture unveiled here appears universal across the BCC series and is believed to be relevant to other metals/defects as well. Copyright (C) 2014, Hydrogen Energy Publications, LLC. Published by Elsevier Ltd. All rights reserved.
description.department[xing, weiwei ; chen, xing-qiu ; xie, qing ; li, dianzhong ; li, yiyi] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. [lu, gang] calif state univ northridge, dept phys & astron, northridge, ca 91330 usa. ; chen, xq (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china. ; xiagqiu.chen@imr.ac.cn
KeywordHydrogen-vacancy Interaction Transition Metals Hydrogen Clusters Vacancy In Metals Charge Transfer Total-energy Calculations Augmented-wave Method Superabundant Vacancies Basis-set Iron Hydride Steels
URL查看原文
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/73451
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
W. W. Xing,X. Q. Chen,Q. Xie,et al. Unified mechanism for hydrogen trapping at metal vacancies[J]. International Journal of Hydrogen Energy,2014,39(21):11321-11327.
APA W. W. Xing,X. Q. Chen,Q. Xie,G. Lu,D. Z. Li,&Y. Y. Li.(2014).Unified mechanism for hydrogen trapping at metal vacancies.International Journal of Hydrogen Energy,39(21),11321-11327.
MLA W. W. Xing,et al."Unified mechanism for hydrogen trapping at metal vacancies".International Journal of Hydrogen Energy 39.21(2014):11321-11327.
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