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Diffusion of hydrogen vacancy in Na3AlH6

文献类型：期刊论文

作者Wang, Jianchuan1; Du, Yong1; Xu, Honghui1; Sun, Lixian2; Liu, Zi-kui3
刊名applied physics letters
出版日期2009-09-14
卷号95期号:11页码:111910-1-111910-3
产权排序2;4
通讯作者yong du
英文摘要we perform first-principles calculations to investigate neutral and charged h vacancies dynamics involving vacancy formation and diffusion in na3alh6. we find that the activation barrier for local diffusion (diffusion within alh5 unit) is smaller than that of nonlocal diffusion (diffusion between alh6 and alh5 units) for all types of h vacancies; h diffusion in na3alh6 is dominated by mobility of positively charged h vacancies. furthermore, our results confirm that the observed highly mobile species by anelastic spectroscopy measurements is probably the positively charged h vacancies in the form of local diffusion. (c) 2009 american institute of physics. [doi: 10.1063/1.3225152]
WOS标题词science & technology ; physical sciences
类目[WOS]physics, applied
研究领域[WOS]physics
关键词[WOS]density-functional theory ; total-energy calculations ; wave basis-set ; alanates ; dynamics ; hydrides ; defects
收录类别SCI
原文出处false
语种英语
WOS记录号WOS:000270096900028
公开日期2010-11-30
源URL[http://159.226.238.44/handle/321008/101853]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
作者单位1.Cent S Univ, State Key Lab Powder Met, Changsha 410083, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
3.Penn State Univ, University Pk, PA 16802 USA
推荐引用方式
GB/T 7714		 Wang, Jianchuan,Du, Yong,Xu, Honghui,et al. Diffusion of hydrogen vacancy in Na3AlH6[J]. applied physics letters,2009,95(11):111910-1-111910-3.
APA Wang, Jianchuan,Du, Yong,Xu, Honghui,Sun, Lixian,&Liu, Zi-kui.(2009).Diffusion of hydrogen vacancy in Na3AlH6.applied physics letters,95(11),111910-1-111910-3.
MLA Wang, Jianchuan,et al."Diffusion of hydrogen vacancy in Na3AlH6".applied physics letters 95.11(2009):111910-1-111910-3.

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来源：大连化学物理研究所

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