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Local lattice disto...
Local lattice distortion in high-entropy alloys
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- Song, Hongquan (author)
- Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.
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- Tian, Fuyang (author)
- Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.
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- Hu, Qing-Miao (author)
- Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China.
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- Vitos, Levente (author)
- Uppsala universitet,KTH,Tillämpad materialfysik,Uppsala Univ, Sweden; Wigner Res Ctr Phys, Hungary,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.; Wigner Res Ctr Phys, Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.
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- Wang, Yandong (author)
- Univ Sci & Technol Beijing, State Key Lab Adv Met & Mat, Beijing 100083, Peoples R China.
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- Shen, Jiang (author)
- Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.
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- Chen, Nanxian (author)
- Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China.;Tsinghua Univ, Dept Phys, Beijing 100084, Peoples R China.
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Univ Sci & Technol Beijing, Inst Appl Phys, Beijing 100083, Peoples R China Chinese Acad Sci, Shenyang Natl Lab Mat Sci, Inst Met Res, Shenyang 110016, Liaoning, Peoples R China. (creator_code:org_t)
- 2017
- 2017
- English.
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In: Physical Review Materials. - 2475-9953. ; 1:2
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Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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