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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 |
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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.
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Received: 20 June 2019
Revised: 01 August 2019
Accepted manuscript online:
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PACS:
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61.72.Yx
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(Interaction between different crystal defects; gettering effect)
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31.15.A-
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(Ab initio calculations)
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61.72.jj
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(Interstitials)
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61.72.jd
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(Vacancies)
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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
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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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Lüthi B, Ventelon L, Rodney D and Willaime F 2018 Comput. Mater. Sci. 148 21
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Zhang X, Li Y, He Q, Li R, Deng L, Wang L, Liu X, Tang J, Deng H and Hu W 2018 Curr. Appl. Phys. 18 183
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Devi E A, Chinnappan R and Sundar C S 2018 Phys. Rev. B 98 144104
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Ouyang W H, Wei W S and Zhang Z J 2018 Chin. Phys. B 27 097303
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[78] |
You Y, Yan J, Yan M, Zhang C, Chen H, Wang Y, Zhang Y and Wang C 2016 J. Alloys Compd. 688 261
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[79] |
You Y and Yan M F 2013 Comput. Mater. Sci. 73 120
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[81] |
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Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
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[83] |
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