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题名: Diffusion of hydrogen vacancy in Na3AlH6
作者: Wang, Jianchuan1;  Du, Yong1;  Xu, Honghui1;  Sun, Lixian2;  Liu, Zi-kui3
通讯作者: Yong Du
刊名: APPLIED PHYSICS LETTERS
发表日期: 2009-09-14
DOI: 10.1063/1.3225152
卷: 95, 期:11, 页:111910-1-111910-3
收录类别: SCI
文章类型: Article
部门归属: 15
项目归属: 1504
产权排名: 2;4
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Applied
研究领域[WOS]: Physics
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]
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  TOTAL-ENERGY CALCULATIONS ;  WAVE BASIS-SET ;  ALANATES ;  DYNAMICS ;  HYDRIDES ;  DEFECTS
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000270096900028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/101853
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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