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End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions

By Arash Hosseinzadeh Delandar, Oleg I. Gorbatov, Malin Selleby, Yuri N. Gornostyrev and Pavel A. Korzhavyi


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]

Topics: Computer applications to medicine. Medical informatics, R858-859.7, Science (General), Q1-390
Publisher: Elsevier
Year: 2018
DOI identifier: 10.1016/j.dib.2018.08.086
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