Database of novel magnetic materials for high-performance permanent magnet developmentICCRAM, International Research Center in Critical Raw Materials and Advanced Industrial Technologies, Universidad de Burgos, Burgos, Spain.
Department for Integrated Sensor Systems, Danube University Krems, Lower Austria, Krems, Austria.
BCMaterials, Basque Centre for Materials, Applications and Nanostructures, UPV/EHU Science Park, Leioa, Spain.
BCMaterials, Basque Centre for Materials, Applications and Nanostructures, UPV/EHU Science Park, Leioa, Spain.
Department of Materials and Geosciences, TU Darmstadt, Darmstadt, Germany.
Department of Materials and Geosciences, TU Darmstadt, Darmstadt, Germany.
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
ICCRAM, International Research Center in Critical Raw Materials and Advanced Industrial Technologies, Universidad de Burgos, Burgos, Spain.
BCMaterials, Basque Centre for Materials, Applications and Nanostructures, UPV/EHU Science Park, Leioa, Spain.
Department of Materials and Geosciences, TU Darmstadt, Darmstadt, Germany.
Department of Materials and Geosciences, TU Darmstadt, Darmstadt, Germany.
Örebro universitet, Institutionen för naturvetenskap och teknik. Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden.
Department for Integrated Sensor Systems, Danube University Krems, Lower Austria, Krems, Austria.
ICCRAM, International Research Center in Critical Raw Materials and Advanced Industrial Technologies, Universidad de Burgos, Burgos, Spain.
Vise andre og tillknytning
2019 (engelsk)Inngår i: Computational materials science, ISSN 0927-0256, E-ISSN 1879-0801, Vol. 168, s. 188-202Artikkel i tidsskrift (Fagfellevurdert) 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.
sted, utgiver, år, opplag, sider
Elsevier, 2019. Vol. 168, s. 188-202
Emneord [en]
Database, Magnetic materials, Permanent magnets, Materials Genome Initiative, High-throughput, VASP, Computer simulation, Novamag
HSV kategori
Identifikatorer
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
Forskningsfinansiär
EU, Horizon 2020, 686056Swedish Research CouncilKnut and Alice Wallenberg FoundationSwedish Foundation for Strategic Research Swedish Energy Agency
Merknad
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
2019-08-142019-08-142019-08-14bibliografisk kontrollert