First-principles study on the effects of co-segregation of Ti, B and O on the cohesion of the α-Fe grain boundary

被引：17

作者：

Chen, ZZ ^{[1
]}

Wang, CY

机构：

[1] Tsing Hua Univ, Dept Phys, Beijing 100084, Peoples R China

[2] CCAST, World Lab, Beijing 100080, Peoples R China

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2005年 / 17卷 / 42期

关键词：

D O I：

10.1088/0953-8984/17/42/005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The effects of Ti, B and 0 co-segregating on the alpha-Fe Sigma 5 [001]/(010) grain boundary are studied by a first-principles method, DMol. We found that (Ti + B) acts as an enhancer, but 0 can completely offset the beneficial effect of Ti. Based on the segregation energy analysis, it is also found that Ti can effectively prohibit O from segregating to the grain boundary and therefore eliminate the embrittlement of grain boundary induced by O. Thus, Ti is a kind of desirable addition in alpha-Fe to improve the mechanical properties.

引用

页码：6645 / 6652

页数：8

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