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Database of novel magnetic materials for high-performance permanent magnet development
ICCRAM, International Research Center in Critical Raw Materials and Advanced Industrial Technologies, Universidad de Burgos, Burgos, Spain.
ICCRAM, International Research Center in Critical Raw Materials and Advanced Industrial Technologies, Universidad de Burgos, Burgos, Spain; VSB Tech Univ Ostrava, IT4Innovations, Ostrava, Czech Republic.
Department of Civil Engineering, Universidad de Burgos, Burgos, Spain.
Department of Civil Engineering, Universidad de Burgos, Burgos, Spain.
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2019 (English)In: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 168, p. 188-202Article in journal (Refereed) Published
Abstract [en]

This 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.

Place, publisher, year, edition, pages
Elsevier, 2019. Vol. 168, p. 188-202
Keywords [en]
Database, Magnetic materials, Permanent magnets, Materials Genome Initiative, High-throughput, VASP, Computer simulation, Novamag
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:oru:diva-75701DOI: 10.1016/j.commatsci.2019.06.007ISI: 000475556000024Scopus ID: 2-s2.0-85067400593OAI: oai:DiVA.org:oru-75701DiVA, id: diva2:1342854
Funder
EU, Horizon 2020, 686056Swedish Research CouncilKnut and Alice Wallenberg FoundationSwedish Foundation for Strategic Research Swedish Energy Agency
Note

Funding Agencies:

Fundacion Publica Galega Centro Tecnoloxico de Supercomputacion de Galicia  RES-QCM-2018-3-0009 

STandUP  

eSSENCE 

European Regional Development Fund in the IT4Innovations national supercomputing center - path to exascale project within the Operational Programme Research, Development and Education  CZ 02.1.01/0.0/0.0/16-013/0001791

Available from: 2019-08-14 Created: 2019-08-14 Last updated: 2019-08-14Bibliographically approved

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Eriksson, Olle

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