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

Delandar, Arash Hosseinzadeh (author): KTH,Materialvetenskap,Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden

Gorbatov, Oleg I. (author): KTH,Luleå tekniska universitet,Materialvetenskap,Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden; Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, 455000 Magnitogorsk, Russia,Applied Physics, Division of Materials Science, Department of Engineering Sciences and Mathematics, Luleå University of Technology, 97187 Luleå, Sweden; Laboratory for Mechanics of Gradient Nanomaterials, Nosov Magnitogorsk State Technical University, 455000 Magnitogorsk, Russia

Selleby, Malin, 1963- (author): KTH,Materialvetenskap,Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden

Gornostyrev, Yury N. (author): Institute of Metal Physics, Ural Division RAS, 620219 Ekaterinburg, Russia; Institute of Quantum Materials Science, 620107 Ekaterinburg, Russia

Korzhavyi, Pavel A., 1966- (author): KTH,Materialvetenskap,Department of Materials Science and Engineering, KTH Royal Institute of Technology, SE-100 44 Stockholm, Sweden; National University of Science and Technology "MISiS", 119049 Moscow, Russia

(creator_code:org_t)

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Abstract Subject headings

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].

By the author/editor: Delandar, Arash ...; Gorbatov, Oleg I ...; Selleby, Malin, ...; Gornostyrev, Yur ...; Korzhavyi, Pavel ...

About the subject

NATURAL SCIENCES: NATURAL SCIENCES; and Physical Science ...; and Other Physics To ...

By the university: Luleå University of Technology; Royal Institute of Technology

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