BORON SOLUTION AND DISTRIBUTION IN a-FE: applicaion to boron steel
SCIE
SCOPUS
- Title
- BORON SOLUTION AND DISTRIBUTION IN a-FE: applicaion to boron steel
- Authors
- Baik, SS; Min, BI; Kwon, SK; Koo, YM
- Date Issued
- 2010-04-01
- Publisher
- THE AMERICAN PHYSICAL SOCIETY
- Abstract
- Formation-energy formalism for a general interface is developed and applied to alpha-Fe host with boron (B) impurities. In bulk alpha-Fe, B impurities prefer to be located at substitutional position rather than at interstitial. The estimated formation energy of substitutional B is lower than that of interstitial B by 0.10 eV in the dilute impurity limit. At the surface, however, the interstitial site is found to be preferred, and B impurities on top of the surface are the most stable as compared to those in the subsurface positions. The stability of B impurities increases as they get close to the free surface, indicating that B impurities tend to segregate toward the free surface. This surface segregation of B impurities is found to be the direct reflection of the surface-energy minimization of Fe-B system. Based on the first-principles band calculations, it is deduced that the dominant B diffusion behavior near the free surface is described by the interstitial-to-interstitial diffusion mechanism.
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/12240
- DOI
- 10.1103/PHYSREVB.81.144101
- ISSN
- 1098-0121
- Article Type
- Article
- Citation
- PHYSICAL REVIEW B, vol. 81, no. 14, page. 1141011 - 11410117, 2010-04-01
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