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Chin. Phys. B, 2016, Vol. 25(3): 036601    DOI: 10.1088/1674-1056/25/3/036601
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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

Xianglong Li(李向龙)1, Ping Wu(吴平)1, Ruijie Yang(杨锐杰)1, Dan Yan(闫丹)1, Sen Chen(陈森)1, Shiping Zhang(张师平)1, Ning Chen(陈宁)2
1. Department of Physics, School of Mathematics and Physics, University of Science and Technology Beijing, Beijing 100083, China;
2. Department of Inorganic Non-metallic Materials, School of Materials Science and Engineering, University of Science and Technology Beijing, Beijing 100083, China
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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