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

doi:10.1016/j.jpcs.2021.110082

	Structurecomposition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys
	Xue, Hongtao1 ; Lei, Chao 1; Tang, Fuling1 ; Li, Xiuyan 2; Luo, Yaqiao 1; Ren, Junqiang1 ; Lu, Xuefeng1
	2021-07-01
发表期刊	Journal of Physics and Chemistry of Solids
ISSN	0022-3697
卷号	154
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 Σ5 [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 anti-bonding/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. © 2021
关键词	Alloying Alloying elements Binary alloys Calculations Chemical bonds Copper alloys Electronic structure Fracture toughness Nanocrystals Segregation (metallography) Separation Structural properties Thermodynamic stability Ab initio calculations Cr segregation Electronic.structure Grain-boundaries Grain-boundary energy Mechanical Property Thermodynamics property Tilt grain boundary Work of separation
DOI	10.1016/j.jpcs.2021.110082
收录类别	EI
语种	英语
出版者	Elsevier Ltd
EI入藏号	20211610220570
EI主题词	Grain boundaries
EI分类号	408 Structural Design ; 531.1 Metallurgy ; 531.2 Metallography ; 544.2 Copper Alloys ; 641.1 Thermodynamics ; 761 Nanotechnology ; 801.4 Physical Chemistry ; 802.3 Chemical Operations ; 921 Mathematics ; 933.1 Crystalline Solids ; 951 Materials Science
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/148395
专题	省部共建有色金属先进加工与再利用国家重点实验室材料科学与工程学院
作者单位	1.State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, School of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China; 2.Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, 72 Wenhua Road, Shenyang; 110016, China
第一作者单位	材料科学与工程学院
第一作者的第一单位	材料科学与工程学院
推荐引用方式 GB/T 7714	Xue, Hongtao,Lei, Chao,Tang, Fuling,et al. Structurecomposition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys[J]. Journal of Physics and Chemistry of Solids,2021,154.
APA	Xue, Hongtao.,Lei, Chao.,Tang, Fuling.,Li, Xiuyan.,Luo, Yaqiao.,...&Lu, Xuefeng.(2021).Structurecomposition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys.Journal of Physics and Chemistry of Solids,154.
MLA	Xue, Hongtao,et al."Structurecomposition-property correlations of symmetrical tilt grain boundaries in copper-based binary alloys".Journal of Physics and Chemistry of Solids 154(2021).