First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe

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	First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe
	J. X. Shang; C. Y. Wang; D. L. Zhao
	2001
发表期刊	Computational Materials Science
ISSN	0927-0256
卷号	22 期号:3-4 页码:193-199
摘要	The discrete variational and Dmol methods within the framework of density functional theory are used to study the effects of Ti and V on the electronic structure of Sigma 11[1 (1) over bar0] (113) grain boundary in FCC Fe. The results show that both Ti and V prefer to segregate at grain boundary. The differences of segregation energies between the grain boundary and the corresponding free surface are -0.12 and -0.36 eV for solute Ti and V, respectively. According to Rice-Wang model, our results imply that both Ti and V enhance the grain boundary cohesion in FCC Fe. This work also shows that the effects of Ti and V on the bonding behavior are different. When Ti segregates at grain boundary, the bonds across grain boundary are strengthened, while the interactions between Ti and its neighboring atoms are weakened. But for V-doped grain boundary, V interacts with its neighboring atoms stronger than that of clean grain boundary and V also makes the bonds across the grain boundary stronger. (C) 2001 Elsevier Science BY. All rights reserved.
部门归属	cent iron & steel res inst, funct mat div, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. acad shenyang, int ctr mat phys, shenyang 110016, peoples r china.;wang, cy (reprint author), cent iron & steel res inst, funct mat div, beijing 100081, peoples r china
关键词	Fccfe First-principles Calculations Alloying Elements Electronic Structure Grain Boundary Cohesion Bonds High-strength Steels Electronic-structure Thermomechanical Treatment Titanium Content If Steels Embrittlement Hot Behavior Hydrogen Carbon
URL	查看原文
WOS记录号	WOS:000172273800008
引用统计	被引频次：13[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/321006/36795
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	J. X. Shang,C. Y. Wang,D. L. Zhao. First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe[J]. Computational Materials Science,2001,22(3-4):193-199.
APA	J. X. Shang,C. Y. Wang,&D. L. Zhao.(2001).First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe.Computational Materials Science,22(3-4),193-199.
MLA	J. X. Shang,et al."First-principles investigation of the effect of alloying elements Ti, V on grain boundary cohesion of FCCFe".Computational Materials Science 22.3-4(2001):193-199.