First-Principles Calculations of Hydrogen Trapping Energy on Incoherent Interfaces of Aluminum Alloys

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  • Yamaguchi Masatake
    Center for Computational Science and e-Systems, Japan Atomic Energy Agency Department of Materials Science and Engineering, The University of Tokyo Elements Strategy Initiative for Structural Materials, Kyoto University
  • Ebihara Ken-ichi
    Center for Computational Science and e-Systems, Japan Atomic Energy Agency
  • Tsuru Tomohito
    Nuclear Science Research Center, Japan Atomic Energy Agency
  • Itakura Mitsuhiro
    Center for Computational Science and e-Systems, Japan Atomic Energy Agency

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<p>We attempted to calculate the hydrogen trapping energies at the incoherent interfaces of MgZn2 precipitates and Mg2Si crystallites in aluminum alloys from first-principles calculations. Since the unit cell containing the incoherent interface does not satisfy the periodic boundary condition, resulting in a discontinuity of crystal blocks, the hydrogen trapping energy was calculated in a region far from the discontinuity (vacuum) region. We found considerable trapping energies for hydrogen atoms at the incoherent interfaces consisting of assumed atomistic arrangement. We also conducted preliminary calculations of the reduction in the cohesive energy by hydrogen trapping on the incoherent interfaces of Mg2Si in the aluminum matrix.</p>

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  • MATERIALS TRANSACTIONS

    MATERIALS TRANSACTIONS 64 (11), 2553-2559, 2023-11-01

    公益社団法人 日本金属学会

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