Boron diffusion in bcc-Fe studied by first-principles calculations

doi:10.1088/1674-1056/25/3/036601

Abstract The diffusion mechanism of boron in bcc-Fe has been studied by first-principles calculations. The diffusion coefficients of the interstitial mechanism, the B-monovacancy complex mechanism, and the B-divacancy complex mechanism have been calculated. The calculated diffusion coefficient of the interstitial mechanism is D₀ = 1.05× 10^-7exp(-0.75 eV/kT)m²· s^-1, while the diffusion coefficients of the B-monovacancy and the B-divacancy complex mechanisms are D₁ = 1.22× 10^-6f₁ exp(-2.27 eV/kT) m²· s^-1 and D₂ ≈ 8.36× 10^-6exp(-4.81 eV/kT)m²· s^-1, respectively. The results indicate that the dominant diffusion mechanism in bcc-Fe is the interstitial mechanism through an octahedral interstitial site instead of the complex mechanism. The calculated diffusion coefficient is in accordance with the reported experiment results measured in Fe-3%Si-B alloy (bcc structure). Since the non-equilibrium segregation of boron is based on the diffusion of the complexes as suggested by the theory, our calculation reasonably explains why the non-equilibrium segregation of boron is not observed in bcc-Fe in experiments.

Keywords: boron diffusion coefficient divacancy first-principles calculation

Received: 28 August 2015
Revised: 06 November 2015
Accepted manuscript online:

PACS:	66.30.J-	(Diffusion of impurities ?)
	61.72.J-	(Point defects and defect clusters)
	61.72.S-	(Impurities in crystals)
	75.50.Bb	(Fe and its alloys)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 51276016) and the National Basic Research Program of China (Grant No. 2012CB720406).

Corresponding Authors: Ping Wu
E-mail: pingwu@sas.ustb.edu.cn

Cite this article:

Xianglong Li(李向龙), Ping Wu(吴平), Ruijie Yang(杨锐杰), Dan Yan(闫丹), Sen Chen(陈森), Shiping Zhang(张师平), Ning Chen(陈宁) Boron diffusion in bcc-Fe studied by first-principles calculations 2016 Chin. Phys. B 25 036601

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Boron diffusion in bcc-Fe studied by first-principles calculations

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