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

doi:10.1016/j.jpcs.2021.110082

IMR OpenIR

	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
通讯作者	Tang, Fuling(tfl@lut.edu.cn) ; Li, Xiuyan(xyli@imr.ac.cn)
	2021-07-01
发表期刊	JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
ISSN	0022-3697
卷号	154 页码:9
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.
关键词	Alloys Ab initio calculations Electronic structure Thermodynamic properties Mechanical properties
资助者	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
DOI	10.1016/j.jpcs.2021.110082
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Multidisciplinary ; Physics, Condensed Matter
WOS记录号	WOS:000652065700046
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：2[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/321006/160325
专题	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.