中国物理B ›› 2019, Vol. 28 ›› Issue (10): 106102-106102.doi: 10.1088/1674-1056/ab3a8f

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

First principles study of interactions of oxygen-carbon-vacancy in bcc Fe

Yuan You(由园), Mu-Fu Yan(闫牧夫), Ji-Hong Yan(闫纪红), Gang Sun(孙刚), Chao Wang(王超)   

  1. 1 School of Materials Science and Engineering, Qiqihar University, Qiqihar 161006, China;
    2 National Key Laboratory for Precision Hot Processing of Metals, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
    3 School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, China
  • 收稿日期:2019-06-20 修回日期:2019-08-01 出版日期:2019-10-05 发布日期:2019-10-05
  • 通讯作者: Yuan You E-mail:greatyouyuan@163.com
  • 基金资助:
    Project supported by the Fundamental Research Funds in Heilongjiang Provincial Universities, China (Grant No. 135209204).

First principles study of interactions of oxygen-carbon-vacancy in bcc Fe

Yuan You(由园)1, Mu-Fu Yan(闫牧夫)2, Ji-Hong Yan(闫纪红)3, Gang Sun(孙刚)1, Chao Wang(王超)1   

  1. 1 School of Materials Science and Engineering, Qiqihar University, Qiqihar 161006, China;
    2 National Key Laboratory for Precision Hot Processing of Metals, School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China;
    3 School of Mechatronics Engineering, Harbin Institute of Technology, Harbin 150001, China
  • Received:2019-06-20 Revised:2019-08-01 Online:2019-10-05 Published:2019-10-05
  • Contact: Yuan You E-mail:greatyouyuan@163.com
  • Supported by:
    Project supported by the Fundamental Research Funds in Heilongjiang Provincial Universities, China (Grant No. 135209204).

摘要: Behaviors of C or O in bcc Fe and interactions of C-O and oxygen-carbon-vacancy (O-C-□) are investigated by first principles calculations. Octahedral interstitial site is the most stable position for an O atom in bcc Fe. The migration energy of an O atom in bcc Fe is 0.46 eV. The strength of O-Fe (1nn) bond (0.32) is slightly greater than that of Fe-Fe metallic bond (0.26). Repulsive interactions of C-C, O-O, and C-O exist in bcc Fe. When the concentration of FIA (FIA refers to C or O) is relatively high, a vacancy can attract four FIAs and form stable FIAs-□ complex.

关键词: interaction, first principles, oxygen, vacancy

Abstract: Behaviors of C or O in bcc Fe and interactions of C-O and oxygen-carbon-vacancy (O-C-□) are investigated by first principles calculations. Octahedral interstitial site is the most stable position for an O atom in bcc Fe. The migration energy of an O atom in bcc Fe is 0.46 eV. The strength of O-Fe (1nn) bond (0.32) is slightly greater than that of Fe-Fe metallic bond (0.26). Repulsive interactions of C-C, O-O, and C-O exist in bcc Fe. When the concentration of FIA (FIA refers to C or O) is relatively high, a vacancy can attract four FIAs and form stable FIAs-□ complex.

Key words: interaction, first principles, oxygen, vacancy

中图分类号:  (Interaction between different crystal defects; gettering effect)

  • 61.72.Yx
31.15.A- (Ab initio calculations) 61.72.jj (Interstitials) 61.72.jd (Vacancies)