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Local lattice distortion in high-entropy alloys
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. Uppsala Univ, Sweden; Wigner Res Ctr Phys, Hungary.ORCID iD: 0000-0003-2832-3293
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2017 (English)In: PHYSICAL REVIEW MATERIALS, ISSN 2475-9953, Vol. 1, no 2, article id 023404Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2017. Vol. 1, no 2, article id 023404
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Physical Sciences
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URN: urn:nbn:se:kth:diva-220298DOI: 10.1103/PhysRevMaterials.1.023404ISI: 000416557400001OAI: oai:DiVA.org:kth-220298DiVA, id: diva2:1169075
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QC 20171222

Available from: 2017-12-22 Created: 2017-12-22 Last updated: 2017-12-22Bibliographically approved

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Vitos, Levente

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