First-principle Study of the Solution Type of Boron in 纬-iron

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• 作者：Xianglong Li^a ; Ping Wu^a ; ^{pingwu@sas.ustb.edu.cn} ; Shoutian Zhao^a ; Cen Chen^a ; Ran Yin^a ; Ning Chen^b
• 关键词：纬-iron ; boron ; solution type ; diffusion coefficient
• 刊名：Energy Procedia
• 出版年：2012
• 期刊代码：P136_18766102
• 类别：pw
• 出版时间：2012
• 卷：16
• 期：part_PA
• 页码：661-666
• 文件大小：523 K

摘要

The solution of boron in 纬-iron is the foundation of the study of boron segregation in steel. There are three different viewpoints on boron solution in 纬-iron: (i) substitutional type, (ii) interstitial type, and (iii) both types. In this paper, the solution type and the diffusion coefficient of boron atom in 纬-iron are studied using the first principle. The results show that the formation energy of boron atom at octahedral site is smaller than that of boron atom at substitution site, and boron atoms prefer to occupy the octahedral sites in 纬-iron. The boron atoms diffuse through interstitial sites and the diffusion coefficient is 2.3脳10-6exp[-1.35(eV)/kT](m2/s).