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作者:

Sun, Shao-Rui (Sun, Shao-Rui.) (学者:孙少瑞) | Xia, Ding-Guo (Xia, Ding-Guo.) (学者:夏定国)

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EI Scopus SCIE

摘要:

AgCl and AgBr are a special type of superionic conductor, whose superionic phase transition does not accompany any first-order structural phase transition. In the paper, the ionic conductivity of AgBr is investigated by the first principles calculations with VASP code. The calculated results show that the isolated charged interstitial or vacancy is always more stable than the neutral one whether the system is doped or not: the interstitial hops along < 001 > direction, and the potential barrier is 0.29 eV; the vacancy hop mainly along < 111 > direction, and the barrier is 0.16 eV: the migration barrier of vacancy is obviously lower than that of interstitial, and then the ionic conductivity is mainly due to the diffusions of vacancies. Crown Copyright (c) 2009 published by Elsevier B.V. All rights reserved.

关键词:

AgBr Ionic conductor Point defect The first-principle calculation

作者机构:

  • [ 1 ] [Sun, Shao-Rui]Beijing Univ Technol, Environm & Energy Coll, Environm Electrochem Lab, Beijing 10022, Peoples R China
  • [ 2 ] [Xia, Ding-Guo]Beijing Univ Technol, Environm & Energy Coll, Environm Electrochem Lab, Beijing 10022, Peoples R China

通讯作者信息:

  • 夏定国

    [Xia, Ding-Guo]Beijing Univ Technol, Environm & Energy Coll, Environm Electrochem Lab, Beijing 10022, Peoples R China

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来源 :

SOLID STATE IONICS

ISSN: 0167-2738

年份: 2009

期: 9-10

卷: 180

页码: 663-666

3 . 2 0 0

JCR@2022

ESI学科: PHYSICS;

JCR分区:1

中科院分区:1

被引次数:

WoS核心集被引频次: 2

SCOPUS被引频次: 2

ESI高被引论文在榜: 0 展开所有

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