Diffusion of hydrogen vacancy in Na3 AlH6

Jianchuan Wang; Yong Du; Honghui Xu; Lixian Sun; Zi Kui Liu

doi:10.1063/1.3225152

Diffusion of hydrogen vacancy in Na₃ AlH₆

Jianchuan Wang, Yong Du, Honghui Xu, Lixian Sun, Zi Kui Liu

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9 Scopus citations

Abstract

We perform first-principles calculations to investigate neutral and charged H vacancies dynamics involving vacancy formation and diffusion in Na ₃ AlH₆. 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 Na₃ AlH₆ 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.

Original language	English (US)
Article number	111910
Journal	Applied Physics Letters
Volume	95
Issue number	11
DOIs	https://doi.org/10.1063/1.3225152
State	Published - 2009

All Science Journal Classification (ASJC) codes

Physics and Astronomy (miscellaneous)

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10.1063/1.3225152

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title = "Diffusion of hydrogen vacancy in Na3 AlH6",

abstract = "We perform first-principles calculations to investigate neutral and charged H vacancies dynamics involving vacancy formation and diffusion in Na 3 AlH6. 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 Na3 AlH6 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.",

author = "Jianchuan Wang and Yong Du and Honghui Xu and Lixian Sun and Liu, {Zi Kui}",

note = "Funding Information: The financial support from National Natural Science Foundation of China (Grant No. 20833009) is acknowledged.",

year = "2009",

doi = "10.1063/1.3225152",

language = "English (US)",

volume = "95",

journal = "Applied Physics Letters",

issn = "0003-6951",

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TY - JOUR

T1 - Diffusion of hydrogen vacancy in Na3 AlH6

AU - Wang, Jianchuan

AU - Du, Yong

AU - Xu, Honghui

AU - Sun, Lixian

AU - Liu, Zi Kui

N1 - Funding Information: The financial support from National Natural Science Foundation of China (Grant No. 20833009) is acknowledged.

PY - 2009

Y1 - 2009

N2 - We perform first-principles calculations to investigate neutral and charged H vacancies dynamics involving vacancy formation and diffusion in Na 3 AlH6. 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 Na3 AlH6 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.

AB - We perform first-principles calculations to investigate neutral and charged H vacancies dynamics involving vacancy formation and diffusion in Na 3 AlH6. 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 Na3 AlH6 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.

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U2 - 10.1063/1.3225152

DO - 10.1063/1.3225152

M3 - Article

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VL - 95

JO - Applied Physics Letters

JF - Applied Physics Letters

IS - 11

M1 - 111910

ER -

Diffusion of hydrogen vacancy in Na₃ AlH₆

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