Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys

doi:10.1016/j.jpcs.2021.110082

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	Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys
	Xue, Hongtao 1; Lei, Chao 1; Tang, Fuling 1; Li, Xiuyan 2; Luo, Yaqiao 1; Ren, Junqiang 1; Lu, Xuefeng 1
刊名	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
	2021-07-01
卷号	154 页码:9
关键词	Alloys Ab initio calculations Electronic structure Thermodynamic properties Mechanical properties
ISSN号	0022-3697
DOI	10.1016/j.jpcs.2021.110082
通讯作者	Tang, Fuling(tfl@lut.edu.cn) ; Li, Xiuyan(xyli@imr.ac.cn)
英文摘要	The thermodynamic stability and mechanical strength of grain boundaries (GBs) govern many key properties of nanocrystalline or polycrystalline metals. In order to design novel Cu-based alloys with extraordinary properties and broaden the application scopes of Cu alloys, it is essential to clarify the effects of GB structure and composition on the stability and cohesion of Cu GBs. Firstly, the GB energies and works of separation of 12 Cu symmetrical tilt GBs with various GB orientations were figured out by using first-principles calculations, to link the GB properties with structures. Our results shown that the GB energies and works of separation of 12 Cu GBs are notably anisotropic. The GB energies for these GBs have an inverted and linear relationship with their works of separation. As to GB composition, the segregation tendencies of 8 alloying elements (Mg, Ca, Cr, Ni, Zn, Zr, Ag and Sn) in the Cu Sigma 5 [001](210) symmetrical tilt GB and their cohesive and embrittling effects on the GB were studied. It was found that all considered solutes excluding the element Ni can segregate to the Cu GB and thus play stabilizing roles into the Cu GB. Among 8 solutes, only the Zr and Cr segregations can improve the thermodynamic stability and fracture strength of Cu GB simultaneously. The GB strengthening effects of Zr and Cr segregations was attributed to their significant chemical contributions to the embrittling potencies, i.e., the presence of covalent-like bonding features in newly-formed Cu-Zr/Cr bonds. The reduction/increase of antibonding/bonding states below the Fermi level in Cu-Zr/Cr atomic pairs should be responsible for the GB stabilizing effects of Zr and Cr segregations.
资助项目	Ministry of Science and Technology of China[2017YFA0700701] ; Natural Science Fund for Distinguished Young Scholars of Gansu Province of China[20JR5RA477] ; Shenyang National Laboratory for Materials Science[18LHPY003] ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals[18LHPY003] ; Hongliu Excellent Young Talents Support Program of Lanzhou University of Technology
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000652065700046
资助机构	Ministry of Science and Technology of China ; Natural Science Fund for Distinguished Young Scholars of Gansu Province of China ; Shenyang National Laboratory for Materials Science ; State Key Laboratory of Advanced Processing and Recycling of Nonferrous Metals ; Hongliu Excellent Young Talents Support Program of Lanzhou University of Technology
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/160324]
专题	金属研究所_中国科学院金属研究所
通讯作者	Tang, Fuling; Li, Xiuyan
作者单位	1.Lanzhou Univ Technol, Sch Mat Sci & Engn, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, 72 Wenhua Rd, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Xue, Hongtao,Lei, Chao,Tang, Fuling,et al. Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2021,154:9.
APA	Xue, Hongtao.,Lei, Chao.,Tang, Fuling.,Li, Xiuyan.,Luo, Yaqiao.,...&Lu, Xuefeng.(2021).Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys.JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,154,9.
MLA	Xue, Hongtao,et al."Structure-composition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS 154(2021):9.