End-member compounds of a 4-sublattice model of multicomponent BCC solid solutionsShow others and affiliations
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].
Place, publisher, year, edition, pages
Elsevier, 2018. Vol. 20, p. 1018-1022
National Category
Other Physics Topics
Research subject
Applied Physics
Identifiers
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)
2018-09-032018-09-032025-10-22Bibliographically approved