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

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 supers...

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Detalles Bibliográficos
Autores principales: Delandar, Arash Hosseinzadeh, Gorbatov, Oleg I., Selleby, Malin, Gornostyrev, Yuri N., Korzhavyi, Pavel A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier 2018
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6138841/
https://www.ncbi.nlm.nih.gov/pubmed/30225316
http://dx.doi.org/10.1016/j.dib.2018.08.086
Descripción
Sumario: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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