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Chin. Phys. B, 2019, Vol. 28(10): 106102    DOI: 10.1088/1674-1056/ab3a8f
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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 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
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.
Keywords:  interaction      first principles      oxygen      vacancy  
Received:  20 June 2019      Revised:  01 August 2019      Accepted manuscript online: 
PACS:  61.72.Yx (Interaction between different crystal defects; gettering effect)  
  31.15.A- (Ab initio calculations)  
  61.72.jj (Interstitials)  
  61.72.jd (Vacancies)  
Fund: Project supported by the Fundamental Research Funds in Heilongjiang Provincial Universities, China (Grant No. 135209204).
Corresponding Authors:  Yuan You     E-mail:  greatyouyuan@163.com

Cite this article: 

Yuan You(由园), Mu-Fu Yan(闫牧夫), Ji-Hong Yan(闫纪红), Gang Sun(孙刚), Chao Wang(王超) First principles study of interactions of oxygen-carbon-vacancy in bcc Fe 2019 Chin. Phys. B 28 106102

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