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dc.contributor.authorNieves Cordones, Pablo 
dc.contributor.authorArapan, Sergiu 
dc.contributor.authorMaudes Raedo, Jesús M. 
dc.contributor.authorMarticorena Sánchez, Raúl 
dc.contributor.authorBrío, N.L. del
dc.contributor.authorKovacs, A.
dc.contributor.authorEchevarria Bonet, C.
dc.contributor.authorSalazar, D.
dc.contributor.authorWeischenberg, J.
dc.contributor.authorZhang, H.
dc.contributor.authorVekilova, O.Yu.
dc.contributor.authorSerrano López, Roberto 
dc.contributor.authorBarandiaran, J.M.
dc.contributor.authorSkokov, Konstantin
dc.contributor.authorGutfleisch, O.
dc.contributor.authorEriksson, O.
dc.contributor.authorHerper, H.C.
dc.contributor.authorSchrefl, T.
dc.contributor.authorCuesta López, Santiago 
dc.date.accessioned2021-05-25T08:16:59Z
dc.date.available2021-05-25T08:16:59Z
dc.date.issued2019-10
dc.identifier.issn0927-0256
dc.identifier.urihttp://hdl.handle.net/10259/5783
dc.description.abstractThis paper describes the open Novamag database that has been developed for the design of novel Rare-Earth free/lean permanent magnets. Its main features as software technologies, friendly graphical user interface, advanced search mode, plotting tool and available data are explained in detail. Following the philosophy and standards of Materials Genome Initiative, it contains significant results of novel magnetic phases with high magnetocrystalline anisotropy obtained by three computational high-throughput screening approaches based on a crystal structure prediction method using an Adaptive Genetic Algorithm, tetragonally distortion of cubic phases and tuning known phases by doping. Additionally, it also includes theoretical and experimental data about fundamental magnetic material properties such as magnetic moments, magnetocrystalline anisotropy energy, exchange parameters, Curie temperature, domain wall width, exchange stiffness, coercivity and maximum energy product, that can be used in the study and design of new promising high-performance Rare-Earth free/lean permanent magnets. The results therein contained might provide some insights into the ongoing debate about the theoretical performance limits beyond Rare-Earth based magnets. Finally, some general strategies are discussed to design possible experimental routes for exploring most promising theoretical novel materials found in the database.en
dc.description.sponsorshipEuropean Horizon 2020 Framework Programme for Research and Innovation (2014-2020) under Grant Agreement No. 686056, NOVAMAG. European Regional Development Fund in the IT4Innovations national supercomputing center – path to exascale project, project number CZ 02.1.01/0.0/0.0/16–013/0001791 within the Operational Programme Research, Development and Educationes
dc.format.mimetypeapplication/pdf
dc.language.isoenges
dc.publisherElsevieres
dc.relation.ispartofComputational Materials Science. 2019, V. 168, p. 188-202es
dc.subjectDatabaseen
dc.subjectMagnetic materialsen
dc.subjectPermanent magnetsen
dc.subjectMaterials Genome Initiativeen
dc.subjectHigh-throughputen
dc.subjectVASPen
dc.subjectComputer simulationen
dc.subjectNovamagen
dc.subject.otherMaterialeses
dc.subject.otherMaterialsen
dc.subject.otherInformáticaes
dc.subject.otherComputer scienceen
dc.titleDatabase of novel magnetic materials for high-performance permanent magnet developmenten
dc.typeinfo:eu-repo/semantics/articlees
dc.rights.accessRightsinfo:eu-repo/semantics/openAccesses
dc.relation.publisherversionhttps://doi.org/10.1016/j.commatsci.2019.06.007es
dc.identifier.doi10.1016/j.commatsci.2019.06.007
dc.relation.projectIDinfo:eu-repo/grantAgreement/EC/H2020/686056
dc.relation.projectIDinfo:eu-repo/grantAgreement/UE/CZ 02.1.01/0.0/0.0/16–013/0001791
dc.journal.titleComputational Materials Sciencees
dc.volume.number168es
dc.page.initial188es
dc.page.final202es
dc.type.hasVersioninfo:eu-repo/semantics/submittedVersiones


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