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

doi:10.1088/1674-1056/ab3a8f

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

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