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
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author Delandar, Arash Hosseinzadeh
Gorbatov, Oleg I.
Selleby, Malin
Gornostyrev, Yuri N.
Korzhavyi, Pavel A.
author_facet Delandar, Arash Hosseinzadeh
Gorbatov, Oleg I.
Selleby, Malin
Gornostyrev, Yuri N.
Korzhavyi, Pavel A.
author_sort Delandar, Arash Hosseinzadeh
collection PubMed
description 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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spelling pubmed-61388412018-09-17 End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions Delandar, Arash Hosseinzadeh Gorbatov, Oleg I. Selleby, Malin Gornostyrev, Yuri N. Korzhavyi, Pavel A. Data Brief Chemistry 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]. Elsevier 2018-08-29 /pmc/articles/PMC6138841/ /pubmed/30225316 http://dx.doi.org/10.1016/j.dib.2018.08.086 Text en © 2018 The Authors http://creativecommons.org/licenses/by/4.0/ This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Chemistry
Delandar, Arash Hosseinzadeh
Gorbatov, Oleg I.
Selleby, Malin
Gornostyrev, Yuri N.
Korzhavyi, Pavel A.
End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
title End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
title_full End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
title_fullStr End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
title_full_unstemmed End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
title_short End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
title_sort end-member compounds of a 4-sublattice model of multicomponent bcc solid solutions
topic Chemistry
url 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
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AT sellebymalin endmembercompoundsofa4sublatticemodelofmulticomponentbccsolidsolutions
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