First-principles study of He trapping in η-Fe2C

doi:10.1088/1674-1056/25/11/116801

Abstract The distribution of He in η-Fe₂C has been studied by first-principles calculations. The formation energies of interstitial He and substitutional He (replacing Fe) are 3.76 eV and 3.49 eV, respectively, which are remarkably smaller than those in bcc Fe, indicating that He is more soluble in η-Fe₂C than in bcc Fe. The binding potencies of both a substitutional-interstitial He pair (1.28 eV) and a substitutional-substitutional He pair (0.76 eV) are significantly weaker than those in bcc Fe. The binding energy between the two He atoms in an interstitial-interstitial He pair (0.31 eV) is the same as that in bcc Fe, but the diffusion barrier of interstitial He (0.35 eV) is much larger than that in bcc Fe, suggesting that it is more difficult for the interstitial He atom to agglomerate in η-Fe₂C than in bcc Fe. Thus, self-trapping of He in η-Fe₂C is less powerful than that in bcc Fe. As a consequence, small and dense η-Fe₂C particles in ferritic steels might serve as scattered trapping centers for He, slow down He bubble growth at the initial stage, and make the steel more swelling resistant.

Keywords: He bubble η-Fe₂C ferritic steels first-principles

Received: 02 June 2016
Revised: 07 August 2016
Accepted manuscript online:

PACS:	68.55.A-	(Nucleation and growth)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)
	71.15.Nc	(Total energy and cohesive energy calculations)

Fund: Project supported by the Research Key Project of Science and Technology of Education Bureau of Henan Province, China (Grant Nos. 14A140030, 15A140032, 15B150010, and 15A430037) and the Innovation Talents Program of Science and Technology of Institution of Higher Education of Henan Province, China (Grant No. 14HASTIT044).

Corresponding Authors: Bing-Ling He
E-mail: hbl626@126.com

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Bing-Ling He(赫丙玲), Jin-Long Wang(王金龙), Zhi-Xue Tian(田之雪), Li-Juan Jiang(蒋利娟), Wei Song(宋薇), Bin Wang(王斌) First-principles study of He trapping in η-Fe₂C 2016 Chin. Phys. B 25 116801

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First-principles study of He trapping in η-Fe₂C