Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe

doi:10.1016/j.commatsci.2015.11.040

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	Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe
	Li YP; Han C; Zhang CL; Jia K; Han PD; Wu XL(武晓雷); Li, YP; Zhang, CL (reprint author), Taiyuan Univ Technol, 79 West Yingze St, Taiyuan 030024, Peoples R China.
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
	2016-04-01
卷号	115 页码:170-176
ISSN	0927-0256
摘要	To get the atomic scale understanding of impurities induced intergranular embrittlement or enhancement and the control of these effects on austenitic stainless steels, behavior of impurities B and S at gamma-Fe grain boundary (GB) and effects of alloying elements (Cr, Ni, Mn, Co, Mo) additions on the cohesive properties of the gamma-Fe GB doped by impurities are investigated by performing density functional theory (DFT) calculations. The results showed that, as the GB enhancer and embrittler respectively, impurities B and S tend to stay at the interstitial sites of gamma-Fe GB, while alloying elements also can segregate at the GB studied. The presence of all the alloying elements considered can inhibit B GB segregation to some extent due to the higher segregation energies and can impair the enhancement effect of B on GB cohesion. However, these elements almost have no impact on GB segregation and embrittlement effect of S, except for Ni, Mn and Mo: Ni and Mo inhibit and improve S GB segregation, respectively; Mn and Mo strongly enhance and reduce S-induced GB embrittlement, respectively. Moreover, the remedial effect of (Cr + Ni), (Cr + Mn) on S-induced GB embrittlement is also discussed. Additional atomic structure and total valence charge density analysis demonstrated and explained our conclusions. (C) 2015 Elsevier B.V. All rights reserved.
关键词	Alloying Impurities Segregation Gamma-fe Grain Boundary Cohesion Dft
DOI	10.1016/j.commatsci.2015.11.040
URL	查看原文
收录类别	SCI ; EI
语种	英语
WOS记录号	WOS:000369692500022
关键词[WOS]	S-CURVE TRANSITION ; NONEQUILIBRIUM PLASMA ; SATURATED-HYDROCARBONS ; DIFFUSION FLAMES ; PULSED DISCHARGE ; IGNITION ; MIXTURES ; OXIDATION ; KINETICS ; ENHANCEMENT
WOS研究方向	Materials Science
WOS类目	Materials Science, Multidisciplinary
项目资助者	This work was financially supported by the National Science Foundation of China (No. 51371123), the Specialized Research Foundation of the Doctoral Program for Institution of Higher Education (No. 2013140211003), the Natural Science Foundation of Shanxi Province (Nos. 2014011002-1, 2012011005-7), the China Scholarship Council (CSC) and Opening Fund of State Key Laboratory of Nonlinear Mechanics.
课题组名称	LNM材料介观力学性能的表征
论文分区	二类/Q2
力学所作者排名	False
引用统计	被引频次：22[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/58671
专题	非线性力学国家重点实验室
通讯作者	Li, YP; Zhang, CL (reprint author), Taiyuan Univ Technol, 79 West Yingze St, Taiyuan 030024, Peoples R China.
推荐引用方式 GB/T 7714	Li YP,Han C,Zhang CL,et al. Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe[J]. COMPUTATIONAL MATERIALS SCIENCE,2016,115:170-176.
APA	Li YP.,Han C.,Zhang CL.,Jia K.,Han PD.,...&Zhang, CL .(2016).Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe.COMPUTATIONAL MATERIALS SCIENCE,115,170-176.
MLA	Li YP,et al."Effects of alloying on the behavior of B and S at Sigma 5 (210) grain boundary in gamma-Fe".COMPUTATIONAL MATERIALS SCIENCE 115(2016):170-176.

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