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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.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science. Department of Materials Science and Engineering, KTH Royal Institute of Technology.
Department of Materials Science and Engineering, KTH Royal Institute of Technology.
Institute of Metal Physics, Ural Division RAS.
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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]

he 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” (A. Hosseinzadeh Delandar et al., 2018) [1].

Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 20, p. 1018-1022
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Applied Physics
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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: 2019-01-10Bibliographically approved

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Gorbatov, Oleg I.

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