First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries

M. Yamaguchi, K. I. Ebihara, M. Itakura, T. Tsuru, K. Matsuda, H. Toda

研究成果: ジャーナルへの寄稿学術誌査読

16 被引用数 (Scopus)

抄録

The segregation of multiple hydrogen atoms along aluminum (Al) grain boundaries (GBs) and fracture surfaces (FSs) was investigated through first-principles calculations considering the characteristics of GBs. The results indicate that hydrogen segregation is difficult along low-energy GBs. The segregation energy of multiple hydrogen atoms along GBs and FSs and the cohesive energy was obtained for three types of high-energy Al GBs. With increasing hydrogen segregation along the GBs, the cohesive energy of the GB decreases and approaches zero with no decrease in GB segregation energy. The GB cohesive energy decreases in parallel with the volume expansion of the region of low electron density along the GB.

本文言語英語
ページ(範囲)368-375
ページ数8
ジャーナルComputational Materials Science
156
DOI
出版ステータス出版済み - 1月 2019

!!!All Science Journal Classification (ASJC) codes

  • コンピュータ サイエンス(全般)
  • 化学 (全般)
  • 材料科学(全般)
  • 材料力学
  • 物理学および天文学(全般)
  • 計算数学

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