期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 15, 期 49, 页码 8339-8349出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/15/49/012
关键词
-
By the use of a first principles density functional theory, two kinds of models, namely the Rice-Wang thermodynamics model and the Seah quasi-chemical model, are employed to evaluate the embrittling tendency of a grain boundary (GB) due to the 3d element segregation. The first principles method based on those two models is appropriate for calculating the chemical and structural relaxation contributions to the changes of GB cohesion with the 3d segregants. The effects of the 3d transition elements, such as Ti, V, Cr and Mn, on a stable fcc Fe Sigma 11 [1 (1) over bar0]/(11 (3) over bar) GB are studied and the difference between these two models is interpreted. When the chemical and the structural relaxation effects are taken into account, the calculated results for these two models are coincident for most of the elements studied, except for chromium. After analysing their chemical bonding in detail, we find that this discrepancy may be attributable to a lower susceptibility of the Seah model to the bonding anisotropy caused by Cr in the GB. It is proposed that the Seah model should be prudently used for some elements, especially those lying in the middle of a transition period.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据