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

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

Research output: Contribution to journalArticle

Abstract

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.

LanguageEnglish
Pages368-375
Number of pages8
JournalComputational Materials Science
Volume156
DOIs
Publication statusPublished - Jan 1 2019

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First-principles Calculation
Grain Boundary
Segregation
Aluminum
Hydrogen
Grain boundaries
grain boundaries
aluminum
Adsorption
Atoms
hydrogen
Energy
Hydrogen Atom
energy
Decrease
hydrogen atoms
Carrier concentration
High Energy
Electron

All Science Journal Classification (ASJC) codes

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

Cite this

First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries. / Yamaguchi, M.; Ebihara, K. I.; Itakura, M.; Tsuru, T.; Matsuda, K.; Toda, Hiroyuki.

In: Computational Materials Science, Vol. 156, 01.01.2019, p. 368-375.

Research output: Contribution to journalArticle

Yamaguchi, M. ; Ebihara, K. I. ; Itakura, M. ; Tsuru, T. ; Matsuda, K. ; Toda, Hiroyuki. / First-principles calculation of multiple hydrogen segregation along aluminum grain boundaries. In: Computational Materials Science. 2019 ; Vol. 156. pp. 368-375.
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