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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 |
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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.
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Received: 28 August 2015
Revised: 06 November 2015
Accepted manuscript online:
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PACS:
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66.30.J-
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(Diffusion of impurities ?)
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61.72.J-
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(Point defects and defect clusters)
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61.72.S-
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(Impurities in crystals)
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75.50.Bb
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(Fe and its alloys)
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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
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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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