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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.
2017-07-19
Source PublicationAMER PHYSICAL SOC
ISSN2475-9953
Volume1Issue:2Pages:-
AbstractThe 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.
description.department[song, hongquan ; tian, fuyang ; shen, jiang ; chen, nanxian] univ sci & technol beijing, inst appl phys, beijing 100083, peoples r china ; [hu, qing-miao] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, liaoning, peoples r china ; [vitos, levente] royal inst technol, dept mat sci & engn, appl mat phys, se-10044 stockholm, sweden ; [vitos, levente] uppsala univ, div mat theory, dept phys & astron, box 516, se-75120 uppsala, sweden ; [vitos, levente] wigner res ctr phys, inst solid state phys & opt, pob 49, h-1525 budapest, hungary ; [wang, yandong] univ sci & technol beijing, state key lab adv met & mat, beijing 100083, peoples r china ; [chen, nanxian] tsinghua univ, dept phys, beijing 100084, peoples r china
Subject AreaMaterials Science, Multidisciplinary
Funding OrganizationScience 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]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79175
Collection中国科学院金属研究所
Corresponding AuthorTian, FY (reprint author), Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.
Recommended Citation
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):-.
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