Interaction between Substitutional and Interstitial Elements in .ALPHA.-Fe Studied by First-Principles Calculation

DOI Web Site Web Site 7 Citations 20 References

Bibliographic Information

Other Title
  • 計算状態図と材料設計への展開　　第一原理計算によるα‐Ｆｅ中の置換型元素と侵入型元素の相互作用
  • 第一原理計算によるα-Fe中の置換型元素と侵入型元素の相互作用
  • ダイイチ ゲンリ ケイサン ニ ヨル アルファ Fe チュウ ノ チカンガタ ゲンソ ト シンニュウガタ ゲンソ ノ ソウゴ サヨウ

Search this article

Description

Interaction energy values between substitutional 3d transition metal elements and interstitial carbon atom in α-Fe is obtained by the first-principles calculation method. Calculated values of interaction energy are in good agreement with experimental values reported for those of Co, Ni and Cu elements, showing a repulsive interaction experimentally. On the other hand, the interaction energy for such elements as Ti, V, Cr and Mn is estimated to be a repulsive characteristics, although the attractive interaction between them and a carbon atom is experimentally obtained. The cause for this contradiction is discussed based on a different formation energy of carbide precipitation from the atomic pair interaction energy.

Journal

Citations (7)*help

See more

References(20)*help

See more

Keywords

Details 詳細情報について

Report a problem

Back to top