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作者:

Zhuang Chun-Qiang (Zhuang Chun-Qiang.) (学者:庄春强) | Liu Lei (Liu Lei.)

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EI Scopus SCIE CSCD

摘要:

While experimental evidence demonstrates that the presence of hydrogen (H) impurities in diamond films plays a significant role in determining their physical properties, the small radius of the H atom makes detecting such impurities quite a challenging task. In the present work, first-principles calculations were employed to provide an insight into the effects of the interstitial hydrogen on the electrical and mechanical properties of diamond crystals at the atomic level. The migrated pathways of the interstitial hydrogen are dictated by energetic considerations. Some new electronic states are formed near the Fermi level. The interstitial hydrogen markedly narrows the bandgap of the diamond and weakens the diamond crystal. The obvious decrement of the critical strain clearly implies the presence of an H-induced embrittlement effect.

关键词:

impurity effect brittleness diamond crystal density functional theory

作者机构:

  • [ 1 ] [Zhuang Chun-Qiang]Beijing Univ Technol, Inst Microstruct & Properties Adv Mat, Beijing 100124, Peoples R China
  • [ 2 ] [Liu Lei]China Earthquake Adm, Inst Earthquake Sci, Beijing 100036, Peoples R China

通讯作者信息:

  • 庄春强

    [Zhuang Chun-Qiang]Beijing Univ Technol, Inst Microstruct & Properties Adv Mat, Beijing 100124, Peoples R China

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来源 :

CHINESE PHYSICS B

ISSN: 1674-1056

年份: 2015

期: 1

卷: 24

1 . 7 0 0

JCR@2022

ESI学科: PHYSICS;

ESI高被引阀值:190

JCR分区:2

中科院分区:3

被引次数:

WoS核心集被引频次: 2

SCOPUS被引频次: 1

ESI高被引论文在榜: 0 展开所有

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