Hydrogen-Trapping Energy in Screw and Edge Dislocations in Aluminum: First-Principles Calculations

• Yamaguchi Masatake

  Center for Computational Science and e-Systems, Japan Atomic Energy Agency

• Itakura Mitsuhiro

  Center for Computational Science and e-Systems, 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

抄録

First-principles calculations were employed to evaluate the trapping energy of a H atom in a screw dislocation and an edge dislocation in Al. After obtaining the dislocation core structure in the absence of H, we calculated the trapping energy of H at several tens of possible trapping sites in the dislocation core and its vicinity. The maximum trapping energies were 0.08 and 0.15 eV/atom for the screw and edge dislocations without the zero-point vibrational energy correction, while they were 0.11 and 0.18 eV/atom for the screw and the edge dislocations with the correction. The calculation conditions employed in the present work correspond to the line density of approximately 1.0 H atom/nm along the dislocation line, which is sufficiently low to exclude H-H interaction.

収録刊行物

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 62 (5), 582-589, 2021-05-01

  公益社団法人 日本金属学会

キーワード

• first-principles calculations
• aluminum
• hydrogen
• trapping energy
• screw dislocation
• edge dislocation
• dislocation core

詳細情報

• CRID: 1390569302468167168
• NII論文ID: 130008029719
• NII書誌ID: AA1151294X
• DOI: 10.2320/matertrans.mt-m2020375
• ISSN: 13475320
• ISSN: 13459678
• NDL書誌ID: 031433350
• Web Site: http://id.ndl.go.jp/bib/031433350
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I031433350
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/62/5/62_MT-M2020375/_pdf
• 本文言語コード: en
• データソース種別:
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  • NDL
  • Crossref
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• 抄録ライセンスフラグ: 使用不可