Interaction between Substitutional and Interstitial Elements in α iron Studied by First-principles Calculation

• Sawada Hideaki

  Advanced Technology Research Laboratories, Nippon Steel Corporation

• Kawakami Kazuto

  Advanced Technology Research Laboratories, Nippon Steel Corporation

• Sugiyama Masaaki

  Advanced Technology Research Laboratories, Nippon Steel Corporation

書誌事項

タイトル別名

• Interaction between Substitutional and Interstitial Elements in α iron Studied by First-principles Calculation
• Interaction between Substitutional and Interstitial Elements in アルファ iron Studied by First principles Calculation

抄録

Interaction energies between substitutional 3d transition metal elements and an interstitial carbon atom in α iron are estimated using the first-principles calculation. Calculated interaction energies are in good agreement with the experimental values reported for Co, Ni and Cu, showing a repulsive interaction experimentally. However, the interaction for such elements as Ti, V, Cr and Mn are also estimated to be repulsive, although the interaction between these elements and a carbon atom is known to be attractive experimentally. This apparent contradiction may be due to a difference in the formation energy of carbide precipitation from the atomic pair interaction energy.

収録刊行物

• MATERIALS TRANSACTIONS

  MATERIALS TRANSACTIONS 46 (6), 1140-1147, 2005

  公益社団法人 日本金属学会

キーワード

• First-principles calculation
• atomic pair interaction
• precipitate
• carbide
• α iron

詳細情報

• CRID: 1390001204251603456
• NII論文ID: 130004452826
• NII論文ID: 10016438424
• NII書誌ID: AA1151294X
• DOI: 10.2320/matertrans.46.1140
• COI: 1:CAS:528:DC%2BD2MXosVens74%3D
• ISSN: 13475320
• ISSN: 13459678
• NDL書誌ID: 7343400
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7343400
• Web Site: https://www.jstage.jst.go.jp/article/matertrans/46/6/46_6_1140/_pdf
• 本文言語コード: en
• データソース種別:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• 抄録ライセンスフラグ: 使用不可