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End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden; Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, 455000 Magnitogorsk, Russia.ORCID iD: 0000-0001-8629-5193
Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
Institute of Metal Physics, Ural Division RAS, 620219 Ekaterinburg, Russia; Institute of Quantum Materials Science, 620107 Ekaterinburg, Russia.
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2018 (English)In: Data in Brief, E-ISSN 2352-3409, Vol. 20, p. 1018-1022Article in journal (Refereed) Published
Abstract [en]

The article presents ab initio calculated properties (total energies, lattice parameters, and elastic properties) for the complete set of 1540 end-member compounds within a 4-sublattice model of Fe-based solid solutions. The compounds are symmetry-distinct cases of integral site occupancy for superstructure Y (space group #227, type LiMgPdSn) chosen to represent the ordered arrangements of solvent atoms (Fe), solute atoms (Fe, Mg, Al, Si, P, S, Mn, Ni, Cu), and vacancies (Va) on the sites of a body-centered cubic lattice. The model is employed in the research article “Ab-initio based search for late blooming phase compositions in iron alloys” (Hosseinzadeh et al., 2018) [1].

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Elsevier, 2018. Vol. 20, p. 1018-1022
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URN: urn:nbn:se:ltu:diva-70729DOI: 10.1016/j.dib.2018.08.086ISI: 000450242200152PubMedID: 30225316Scopus ID: 2-s2.0-85053047195OAI: oai:DiVA.org:ltu-70729DiVA, id: diva2:1244764
Note

Validerad;2018;Nivå 2;2018-09-21 (svasva)

Available from: 2018-09-03 Created: 2018-09-03 Last updated: 2025-10-22Bibliographically approved

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Gorbatov, Oleg I.

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