Hydrogen trapping in Mg2Si and Al7FeCu2 intermetallic compounds in aluminum alloy: First-Principles calculations

Masatake Yamaguchi, Tomohito Tsuru, Ken Ichi Ebihara, Mitsuhiro Itakura, Kenji Matsuda, Kazuyuki Shimizu, Hiroyuki Toda

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

From first-principles calculations, we estimated the trapping energy of hydrogen atom at the interstitial site of perfect crystals of Mg2Si and Al7FeCu2 intermetallic compounds in the aluminum matrix. We found that Al7FeCu2 trapped hydrogen atoms strongly, whereas Mg2Si did not. The highest trapping energy in Al7FeCu2 is 0.56 eV/atom. We also found that the density of hydrogen trapping can be increased up to about 13 atoms/nm3 while keeping high trapping energy of about 0.40 eV/atom. We inferred that the Al7FeCu2 phase might remove hydrogen from the aluminum matrix, hence, preventing hydrogen embrittlement of aluminum alloy. [doi:10.2320/matertrans.MT-M2020201]

本文言語英語
ページ(範囲)1907-1911
ページ数5
ジャーナルMaterials Transactions
61
10
DOI
出版ステータス出版済み - 10 1 2020

All Science Journal Classification (ASJC) codes

  • 材料科学(全般)
  • 凝縮系物理学
  • 材料力学
  • 機械工学

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