Local lattice distortion in high-entropy alloys

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	Local lattice distortion in high-entropy alloys
	Song, Hongquan; Tian, Fuyang; Hu, Qing-Miao; Vitos, Levente; Wang, Yandong; Shen, Jiang; Chen, Nanxian; Tian, FY (reprint author), Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.
刊名	AMER PHYSICAL SOC
	2017-07-19
卷号	1 期号:2 页码:-
ISSN号	2475-9953
英文摘要	The severe local lattice distortion, induced mainly by the large atomic size mismatch of the alloy components, is one of the four core effects responsible for the unprecedented mechanical behaviors of high-entropy alloys (HEAs). In this work, we propose a supercell model, in which every lattice site has similar local atomic environment, to describe the random distributions of the atomic species in HEAs. Using these supercells in combination with ab initio calculations, we investigate the local lattice distortion of refractory HEAs with body-centered-cubic structure and 3d HEAs with face-centered-cubic structure. Our results demonstrate that the local lattice distortion of the refractory HEAs is much more significant than that of the 3d HEAs. We show that the atomic size mismatch evaluated with the empirical atomic radii is not accurate enough to describe the local lattice distortion. Both the lattice distortion energy and the mixing entropy contribute significantly to the thermodynamic stability of HEAs. However the local lattice distortion has negligible effect on the equilibrium lattice parameter and bulk modulus.; The severe local lattice distortion, induced mainly by the large atomic size mismatch of the alloy components, is one of the four core effects responsible for the unprecedented mechanical behaviors of high-entropy alloys (HEAs). In this work, we propose a supercell model, in which every lattice site has similar local atomic environment, to describe the random distributions of the atomic species in HEAs. Using these supercells in combination with ab initio calculations, we investigate the local lattice distortion of refractory HEAs with body-centered-cubic structure and 3d HEAs with face-centered-cubic structure. Our results demonstrate that the local lattice distortion of the refractory HEAs is much more significant than that of the 3d HEAs. We show that the atomic size mismatch evaluated with the empirical atomic radii is not accurate enough to describe the local lattice distortion. Both the lattice distortion energy and the mixing entropy contribute significantly to the thermodynamic stability of HEAs. However the local lattice distortion has negligible effect on the equilibrium lattice parameter and bulk modulus.
学科主题	Materials Science, Multidisciplinary
语种	英语
资助机构	Science Challenge Project [JCKY2016212A502]; National Natural Science Foundation of China [51401014]; Foundation of Key Laboratory of Neutron Physics, CAEP [2015BB04]; National Key Basic Research Program (973) [2011CB606401, 2014CB644001]; National Key Research and Development Project of China [2016YFB0701301]; Swedish Research Council; Swedish Foundation for Strategic Research; Swedish Foundation for International Cooperation in Research and Higher Education; Carl Tryggers Foundation; Hungarian Scientific Research Fund [OTKA 109570]
公开日期	2018-01-10
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/79175]
专题	金属研究所_中国科学院金属研究所
通讯作者	Tian, FY (reprint author), Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.
推荐引用方式 GB/T 7714	Song, Hongquan,Tian, Fuyang,Hu, Qing-Miao,et al. Local lattice distortion in high-entropy alloys[J]. AMER PHYSICAL SOC,2017,1(2):-.
APA	Song, Hongquan.,Tian, Fuyang.,Hu, Qing-Miao.,Vitos, Levente.,Wang, Yandong.,...&Tian, FY .(2017).Local lattice distortion in high-entropy alloys.AMER PHYSICAL SOC,1(2),-.
MLA	Song, Hongquan,et al."Local lattice distortion in high-entropy alloys".AMER PHYSICAL SOC 1.2(2017):-.