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End-member compounds of a 4-sublattice model of multicomponent BCC solid solutions
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5059-1791
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering. 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.ORCID iD: 0000-0001-8629-5193
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0001-5031-919X
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2018 (English)In: Data in Brief, E-ISSN 2352-3409, Vol. 20, p. 1018-1022Article in journal (Refereed) Published
Abstract [en]

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].

Place, publisher, year, edition, pages
Elsevier Inc. , 2018. Vol. 20, p. 1018-1022
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-236663DOI: 10.1016/j.dib.2018.08.086ISI: 000450242200152Scopus ID: 2-s2.0-85053047195OAI: oai:DiVA.org:kth-236663DiVA, id: diva2:1262793
Note

Export Date: 22 October 2018; Article; Correspondence Address: Korzhavyi, P.A.; Department of Materials Science and Engineering, KTH Royal Institute of TechnologySweden; email: pavelk@kth.se; Funding details: VINNOVA; Funding details: SKB, Svensk Kärnbränslehantering; Funding details: NSC; Funding details: 14, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: Z50.31.0043, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: Y26.31.0005, Minobrnauka, Ministry of Education and Science of the Russian Federation; Funding details: KTH, Kungliga Tekniska Högskolan; Funding details: K2–2017-080; Funding details: 211; Funding text: This work has been supported by Svensk Kärnbränslehantering AB, the Swedish Nuclear Fuel and Waste Management Company (SKB). The study has been carried out at the VINNEX center Hero-m financed by the Swedish Governmental Agency for Innovation Systems (VINNOVA), Swedish Industry , and the KTH Royal Institute of Technology . The computations were partly done on resources provided by the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Center (NSC) in Linköping and at the Center for High Performance Computing (PDC) in Stockholm, Sweden. Ab initio calculations were carried out with support provided by the Ministry of Education and Science of the Russian Federation , Grants no. 14.Y26.31.0005 and 14.Z50.31.0043 . Analysis of theoretical data was supported by the Ministry of Education and Science of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2–2017-080) implemented by a governmental decree dated 16 March 2013, No 211. Transparency document. QC 2018113

Available from: 2018-11-13 Created: 2018-11-13 Last updated: 2018-12-07Bibliographically approved

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Delandar, Arash HosseinzadehGorbatov, O. I.Selleby, MalinKorzhavyi, Pavel A.

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