Data in Brief (Oct 2018)

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

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

Journal volume & issue
Vol. 20
pp. 1018 – 1022

Abstract

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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].