First-Principles Calculation on Dissociation of Hydrogen Molecule in Nickel

• Yu Jing-Zhi

  Institute for Materials Research, Tohoku University

• Sun Qiang

  Institute for Materials Research, Tohoku University

• Wang Qian

  Institute for Materials Research, Tohoku University

• Onose Utako

  Institute for Materials Research, Tohoku University

• Akiyama Yoko

  Institute for Materials Research, Tohoku University

• Kawazoe Yoshiyuki

  Institute for Materials Research, Tohoku University

抄録

The behavior of hydrogen in Ni was investigated using the first-principles calculations. It was found that there exists only atomic hydrogen in Ni. The hydrogen resides the octahedron, and the lattice constant expands linearly with the concentration of hydrogen. On the basis of a statistical thermodynamic model, the dependency of hydrogen solubility on temperature in Ni was also investigated, and it was found that magnetization does not favor the dissolution of hydrogen, which is in agreement with the experimental results.

収録刊行物

• Materials Transactions, JIM

  Materials Transactions, JIM 41 (9), 1114-1117, 2000

  社団法人 日本金属学会

キーワード

• first-principles calculation
• nickel
• hydrogen dissociation
• lattice expansion
• hydrogen solubility

詳細情報

• CRID: 1390282679224056832
• NII論文ID: 10005352958
• NII書誌ID: AA10699969
• DOI: 10.2320/matertrans1989.41.1114
• COI: 1:CAS:528:DC%2BD3cXotVSquro%3D
• ISSN: 2432471X
• ISSN: 09161821
• HANDLE: 10097/52297
• NDL書誌ID: 5530245
• Web Site: https://tohoku.repo.nii.ac.jp/records/44225
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I5530245
• Web Site: https://www.jstage.jst.go.jp/article/matertrans1989/41/9/41_9_1114/_pdf
• 本文言語コード: en
• データソース種別:
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• 抄録ライセンスフラグ: 使用不可