Hydrogen Trapping in Mg₂Si and Al₇FeCu₂ Intermetallic Compounds in Aluminum Alloy : First-Principles Calculations

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  • Yamaguchi Masatake
    Center for Computational Science and e-Systems, Japan Atomic Energy Agency Nuclear Science Research Center, Japan Atomic Energy Agency
  • Tsuru Tomohito
    Nuclear Science Research Center, Japan Atomic Energy Agency
  • Ebihara Ken-ichi
    Center for Computational Science and e-Systems, Japan Atomic Energy Agency
  • Itakura Mitsuhiro
    Center for Computational Science and e-Systems, Japan Atomic Energy Agency
  • Matsuda Kenji
    Graduate School of Science and Engineering, University of Toyama
  • Shimizu Kazuyuki
    Department of Physical Science and Materials Engineering, Iwate University
  • Toda Hiroyuki
    Department of Mechanical Engineering, Kyushu University

書誌事項

タイトル別名
  • Hydrogen Trapping in Mg<sub>2</sub>Si and Al<sub>7</sub>FeCu<sub>2</sub> Intermetallic Compounds in Aluminum Alloy: First-Principles Calculations
  • Hydrogen trapping in Mg2Si and Al7FeCu2 intermetallic compounds in aluminum alloy: a first-principles calculations

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抄録

<p>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.</p>

収録刊行物

  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 61 (10), 1907-1911, 2020-10-01

    公益社団法人 日本金属学会

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