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

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)


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]

Original languageEnglish
Pages (from-to)1907-1911
Number of pages5
JournalMaterials Transactions
Issue number10
Publication statusPublished - Oct 1 2020

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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