The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation

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	The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation
	R. Yang; R. Z. Huang; Y. M. Wang; H. Q. Ye; C. Y. Wang
	2003
发表期刊	Journal of Physics-Condensed Matter
ISSN	0953-8984
卷号	15 期号:49 页码:8339-8349
摘要	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.
部门归属	chinese acad sci, shenyang natl lab mat sci, met res inst, shenyang 110016, peoples r china. cent iron & steel res inst, beijing, peoples r china.;wang, ym (reprint author), chinese acad sci, shenyang natl lab mat sci, met res inst, 72 wenhua rd, shenyang 110016, peoples r china;ymwang@imr.ac.cn
关键词	Phosphorus Adsorption Interstitials Decohesion Magnetism Systems Cluster Metals Boron
URL	查看原文
WOS记录号	WOS:000189085200015
引用统计	被引频次：12[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36119
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	R. Yang,R. Z. Huang,Y. M. Wang,et al. The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation[J]. Journal of Physics-Condensed Matter,2003,15(49):8339-8349.
APA	R. Yang,R. Z. Huang,Y. M. Wang,H. Q. Ye,&C. Y. Wang.(2003).The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation.Journal of Physics-Condensed Matter,15(49),8339-8349.
MLA	R. Yang,et al."The effects of 3d alloying elements on grain boundary cohesion in gamma-iron: a first principles study on interface embrittlement due to the segregation".Journal of Physics-Condensed Matter 15.49(2003):8339-8349.