Local Lattice Distortion and Chemical Bond Change during Hydrogenation in Pure Niobium

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  • Nambu Tomonori
    Department of Materials Science and Engineering, Suzuka National College of Technology
  • Ezaki Hisakazu
    Department of Materials Science and Engineering, Suzuka National College of Technology
  • Yukawa Hiroshi
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University
  • Morinaga Masahiko
    Department of Materials Science and Engineering, Graduate School of Engineering, Nagoya University

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Other Title
  • 純ニオブの水素化にともなう局所格子ひずみと化学結合の変化
  • ジュンニオブ ノ スイソカ ニ トモナウ キョクショ コウシ ヒズミ ト カガク ケツゴウ ノ ヘンカ

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  The local lattice distortion and the chemical bond change in the course of hydrogenation in niobium metal were simulated using the pseudopotential method and the DV-Xα molecular orbital method. The calculated enthalpy changes, ΔH, of hydrogen solution into niobium indicated that hydrogen could be dissolved readily into niobium up to the hydrogen content (H/M) of about 0.7 at 673 K, but further dissolution became difficult, in agreement with the experiment. The local lattice distortion appeared to occur in the niobium lattice so as to suppress the large decrease in the Nb-Nb covalent interaction during hydrogen dissolution, while enhancing the Nb-H interaction.<br>

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