First-principles study of the effect of boron on grain boundary in NiAl

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	First-principles study of the effect of boron on grain boundary in NiAl
	Ji, Fan; Ma, Shang-Yi; Xin, Tong-Zheng; Wang, Shao-Qing; Ma, SY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
	2016-08-01
发表期刊	COMPUTATIONAL MATERIALS SCIENCE
ISSN	0927-0256
卷号	121 页码:1-5
摘要	The grain boundary (GB) is critical to the mechanical properties of NiAl. The addition of B in NiAl can lead to the increase of yield strength due to its segregation in GB. To elucidate the B-induced enhancement of GB, we investigate the segregation state and its strengthening mechanism of the additive B in the typical Sigma 5(310)[001] GB of NiAl at atomic scale using the first-principles method. Our calculations shown that the additive B atom prefers to segregate at the interstitial I1 site of GB, in which case it is surrounded by four first-nearest-neighboring (1NN) and two second-nearest-neighboring (2NN) Ni atoms. It is found the segregated B prefers to bond with its neighboring Ni instead of Al atoms. Our calculations further shown not only the intergranular cohesion is improved by the covalent bonding between the segregated B and its four 1NN Ni atoms, but also the intra-planar cohesion of GB is enhanced by the covalent bonding between the segregated B and its two 2NN Ni atoms. The covalent bonding between B and Ni atoms mainly stem from the contribution of B-p and Ni-d states, partly from the weak interactions of B-s and Ni-s states. Our first-principles tensile test shown that the yield stress and ductility of NiAl are indeed improved due to the segregation of B in GB. (C) 2016 Elsevier B.V. All rights reserved.
部门归属	[ji, fan ; ma, shang-yi ; wang, shao-qing] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china ; [ji, fan ; xin, tong-zheng] univ chinese acad sci, beijing 100049, peoples r china ; [xin, tong-zheng] chinese acad sci, inst met res, dept superalloy, shenyang 110016, peoples r china
关键词	Segregated b Strengthening Effect Gb Cohesion Nial
学科领域	Materials Science
资助者	National Natural Sciences Foundation of China [51390470, 51471164]; Informalization Construction Project of Chinese Academy of Sciences during the 11th Five-Year Plan Period [INFO-115-B01]; Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund
收录类别	sci
语种	英语
WOS记录号	WOS:000376467700001
引用统计	被引频次：9[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/321006/75784
专题	中国科学院金属研究所
通讯作者	Ma, SY (reprint author), Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
推荐引用方式 GB/T 7714	Ji, Fan,Ma, Shang-Yi,Xin, Tong-Zheng,et al. First-principles study of the effect of boron on grain boundary in NiAl[J]. COMPUTATIONAL MATERIALS SCIENCE,2016,121:1-5.
APA	Ji, Fan,Ma, Shang-Yi,Xin, Tong-Zheng,Wang, Shao-Qing,&Ma, SY .(2016).First-principles study of the effect of boron on grain boundary in NiAl.COMPUTATIONAL MATERIALS SCIENCE,121,1-5.
MLA	Ji, Fan,et al."First-principles study of the effect of boron on grain boundary in NiAl".COMPUTATIONAL MATERIALS SCIENCE 121(2016):1-5.