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Vishina, A., Eriksson, O. & Herper, H. C. (2023). Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search. Materials Research Letters, 11(1), 76-83
Open this publication in new window or tab >>Fe2C- and Mn-2(W/Mo)B-4-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search
2023 (English)In: Materials Research Letters, E-ISSN 2166-3831, Vol. 11, no 1, p. 76-83Article in journal (Refereed) Published
Abstract [en]

A high-throughput and data-mining search for rare-earth-free permanent magnets is reported for materials containing a 3d and p-element of the Periodic Table. Three of the most promising compounds, Fe 2 C, Mn2MoB4 , and Mn2WB4, were investigated in detail by ab initio electronic structure theory coupled to atomistic spin-dynamics. For these systems doping protocols were also investigated and, in particular, (Fe0.75X0.25)(2) C (X = Mn, Cr, V, and Ti), Mn2XB4 (X = Mo and W) along with Mn 2 (X0.5Y0.5)B-4 (X,Y = Mo, W, Ta, Cr) are suggested here as promising candidates for applications as permanent magnets.

Place, publisher, year, edition, pages
Taylor & Francis, 2023
Keywords
Permanent magnet, rare-earth-free, high-throughput, data-mining, DFT
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-486394 (URN)10.1080/21663831.2022.2117576 (DOI)000857146100001 ()
Funder
Swedish Research Council, 2018-05973Swedish National Infrastructure for Computing (SNIC), SNIC 2022/5-338Swedish National Infrastructure for Computing (SNIC), SNIC 2021/136Swedish National Infrastructure for Computing (SNIC), SNIC2021/5-340Knut and Alice Wallenberg FoundationeSSENCE - An eScience CollaborationStandUpEU, European Research Council
Available from: 2022-10-10 Created: 2022-10-10 Last updated: 2024-02-23Bibliographically approved
Vishina, A., Eriksson, O. & Herper, H. C. (2023). Stable and metastable rare-earth-free permanent magnets from a database of predicted crystal structures. Acta Materialia, 261, Article ID 119348.
Open this publication in new window or tab >>Stable and metastable rare-earth-free permanent magnets from a database of predicted crystal structures
2023 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 261, article id 119348Article in journal (Refereed) Published
Abstract [en]

With the recent developments in crystal structure prediction, databases of new (not previously synthesized) materials are being created. One of these databases contains more than a million entries with the distance to the Convex Hull predicted by crystal-graph attention networks. Hence, stable and metastable materials can be extracted and then investigated for any desired properties. A high-throughput and data-mining approach we previously developed to search for rare-earth-free permanent magnets was applied to these compounds. As a result, four promising candidates for novel rare-earth-free permanent magnets were discovered with high magnetization, high uniaxial magnetocrystalline anisotropy, and high Curie temperature - Ta3ZnFe8, AlFe2, Co3Ni2, and Fe3Ge. The materials were investigated in more detail and all were verified to be dynamically stable.

Place, publisher, year, edition, pages
Elsevier, 2023
Keywords
Permanent magnets, Rare-earth-free, High-throughput, DFT, Neural networks, Structure prediction
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-518456 (URN)10.1016/j.actamat.2023.119348 (DOI)001088649500001 ()
Funder
Swedish Foundation for Strategic ResearchSwedish Research CouncilSwedish Energy AgencyKnut and Alice Wallenberg FoundationStandUpEU, European Research Council, 854843Swedish Research Council, 2018-05973Swedish National Infrastructure for Computing (SNIC), SNIC 2021/5-340
Available from: 2023-12-20 Created: 2023-12-20 Last updated: 2023-12-20Bibliographically approved
Clulow, R., Hedlund, D., Vishina, A., Svedlindh, P. & Sahlberg, M. (2022). Magnetic and Structural Properties of the Fe5Si1-xGexB2 System. Journal of Solid State Chemistry, 316, Article ID 123576.
Open this publication in new window or tab >>Magnetic and Structural Properties of the Fe5Si1-xGexB2 System
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2022 (English)In: Journal of Solid State Chemistry, ISSN 0022-4596, E-ISSN 1095-726X, Vol. 316, article id 123576Article in journal (Refereed) Published
Abstract [en]

A series of compounds with compositions Fe5Si1-xGexB2 were synthesised and their structural and magnetic properties were investigated. The Mo5SiB2-type structure with tetragonal I4/mcm space group is maintained for all compounds with x < 0.15, which is estimated as the compositional limit of the system. The unit cell pa-rameters expand with Ge content before reaching a plateau of a = 5.5581(1) and c = 10.3545(1) angstrom at x = 0.15. The saturation magnetisation (MS) decreased slightly with increasing Ge content whilst the magnetocrystalline anisotropy energy (MAE) remains almost unaffected. The Curie temperature for all compounds studied is at 790 K whilst the spin-reorientation temperature shows suppression from 172 K to 101 K where x = 0.15. Ab Initio calculations reveal an increase in MAE for compositions up to x = 0.25 and a decreased magnitude of MAE of-0.14 MJ/m3 for the hypothetical compound Fe5GeB2 relative to the parent compound Fe5SiB2.

National Category
Condensed Matter Physics
Research subject
Engineering Science with specialization in Solid State Physics
Identifiers
urn:nbn:se:uu:diva-473290 (URN)10.1016/j.jssc.2022.123576 (DOI)000863761000008 ()
Funder
Swedish Foundation for Strategic Research, EM-16-0039Swedish Research Council, 2019-00207
Available from: 2022-04-25 Created: 2022-04-25 Last updated: 2022-10-28Bibliographically approved
Larsen, S. R., Shtender, V., Hedlund, D., Delczeg-Czirjak, E. K., Beran, P., Cedervall, J., . . . Sahlberg, M. (2022). Revealing the Magnetic Structure and Properties of Mn(Co,Ge)2. Inorganic Chemistry, 61(44), 17673-17681
Open this publication in new window or tab >>Revealing the Magnetic Structure and Properties of Mn(Co,Ge)2
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2022 (English)In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 61, no 44, p. 17673-17681Article in journal (Refereed) Published
Abstract [en]

The atomic and magnetic structures of Mn(Co,Ge)2 are reported herein. The system crystallizes in the space group P63/mmc as a superstructure of the MgZn2-type structure. The system exhibits two magnetic transitions with associated magnetic structures, a ferromagnetic (FM) structure around room temperature, and an incommensurate structure at lower temperatures. The FM structure, occurring between 193 and 329 K, is found to be a member of the magnetic space group P63/mmc′. The incommensurate structure found below 193 K is helical with propagation vector k = (0 0 0.0483). Crystallographic results are corroborated by magnetic measurements and ab initio calculations.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2022
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-473292 (URN)10.1021/acs.inorgchem.2c02758 (DOI)000877353500001 ()36270053 (PubMedID)
Funder
Swedish Foundation for Strategic Research, EM-16-0039eSSENCE - An eScience CollaborationSwedish National Infrastructure for Computing (SNIC), snic2021-1-36Swedish National Infrastructure for Computing (SNIC), snic2021-5-340Swedish Research Council, 2019-00645Knut and Alice Wallenberg Foundation
Available from: 2022-04-25 Created: 2022-04-25 Last updated: 2023-02-22Bibliographically approved
Vishina, A., Eriksson, O., Vekilova, O. Y., Bergman, A. & Herper, H. C. (2021). Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17. Journal of Alloys and Compounds, 888, Article ID 161521.
Open this publication in new window or tab >>Ab-initio study of the electronic structure and magnetic properties of Ce2Fe17
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2021 (English)In: Journal of Alloys and Compounds, ISSN 0925-8388, E-ISSN 1873-4669, Vol. 888, article id 161521Article in journal (Refereed) Published
Abstract [en]

The Ce2Fe17 intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering temperature ranging within a hundred Kelvin. The existing theoretical investigations overestimate the experimental total magnetic moment of Ce2Fe17 by 20-40% and predict a ferromagnetic ground state. By means of first-principle electronic structure calculations, we show that the total magnetic moment of Ce2Fe17 can be reproduced within the Local Density Approximation while functionals based on the Generalized Gradient Approximation fail. Atomistic spin dynamics simulations are shown to capture the change in the magnetic state of Ce2Fe17 with temperature, and closely replicate the reported helical structure that appears in some of the experimental investigations.

Place, publisher, year, edition, pages
ElsevierElsevier BV, 2021
Keywords
Permanent magnets, Rare earth alloys and compounds, Cerium, Magnetism, Spin dynamics, Computer simulations
National Category
Metallurgy and Metallic Materials Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-457951 (URN)10.1016/j.jallcom.2021.161521 (DOI)000704757000004 ()
Funder
Swedish Foundation for Strategic Research , EM16-0 039Swedish Energy AgencySwedish Research CouncilKnut and Alice Wallenberg FoundationEU, European Research Council, 854843Swedish National Infrastructure for Computing (SNIC), 2020/8-34Swedish National Infrastructure for Computing (SNIC), 2020/1-20Vinnova
Available from: 2021-11-08 Created: 2021-11-08 Last updated: 2024-01-15Bibliographically approved
Vishina, A., Hedlund, D., Shtender, V., Delczeg-Czirjak, E. K., Larsen, S. R., Vekilova, O. Y., . . . Herper, H. C. (2021). Data-driven design of a new class of rare-earth free permanent magnets. Acta Materialia, 212, Article ID 116913.
Open this publication in new window or tab >>Data-driven design of a new class of rare-earth free permanent magnets
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2021 (English)In: Acta Materialia, ISSN 1359-6454, E-ISSN 1873-2453, Vol. 212, article id 116913Article in journal (Refereed) Published
Abstract [en]

A new class of rare-earth-free permanent magnets is proposed. The parent compound of this class is Co3Mn2Ge, and its discovery is the result of first principles theory combined with experimental synthesis and characterisation. The theory is based on a high-throughput/data-mining search among materials listed in the ICSD database. From ab-initio theory of the defect free material it is predicted that the saturation magnetization is 1.71 T, the uniaxial magnetocrystalline anisotropy is 1.44 MJ/m3, and the Curie temperature is 700 K. Co3Mn2Ge samples were then synthesized and characterised with respect to structure and magnetism. The crystal structure was found to be the MgZn2-type, with partial disorder of Co and Ge on the crystallographic lattice sites. From magnetization measurements a saturation polarization of 0.86 T at 10 K was detected, together with a uniaxial magnetocrystalline anisotropy constant of 1.18 MJ/m3, and the Curie temperature of TC = 359 K. These magnetic properties make Co3Mn2Ge a very promising material as a rare-earth free permanent magnet, and since we can demonstrate that magnetism depends critically on the amount of disorder of the Co and Ge atoms, a further improvement of the magnetism is possible. We demonstrate here that the class of compounds based on T3Mn2X (T = Co or alloys between Fe and Ni; X = Ge, Al or Ga) in the MgZn2 structure type, form a new class of rare-earth free permanent magnets with very promising performance.

Place, publisher, year, edition, pages
Elsevier, 2021
Keywords
Permanent magnets, Rare-earth, Synthesis, DFT, Magnetism
National Category
Condensed Matter Physics Materials Chemistry
Identifiers
urn:nbn:se:uu:diva-448912 (URN)10.1016/j.actamat.2021.116913 (DOI)000663657100005 ()
Funder
VinnovaSwedish Foundation for Strategic Research SweGRIDS - Swedish Centre for Smart Grids and Energy StorageSwedish Energy AgencySwedish Research CouncilKnut and Alice Wallenberg FoundationStandUpSwedish National Infrastructure for Computing (SNIC)
Available from: 2021-07-12 Created: 2021-07-12 Last updated: 2024-01-15Bibliographically approved
Vishina, A., Vekilova, O. Y., Bjorkman, T., Bergman, A., Herper, H. C. & Eriksson, O. (2020). High-throughput and data-mining approach to predict new rare-earth free permanent magnets. Physical Review B, 101(9), Article ID 094407.
Open this publication in new window or tab >>High-throughput and data-mining approach to predict new rare-earth free permanent magnets
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2020 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 101, no 9, article id 094407Article in journal (Refereed) Published
Abstract [en]

We present an application of a high-throughput search of new rare-earth free permanent magnets focusing on 3d-5d transition metal compounds. The search involved a part of the Inorganic Crystal Structure Database, together with tailored search criteria and electronic structure calculations of magnetic properties. Our results suggest that it is possible to find candidates for rare-earth free permanent magnets using a data-mining/datafiltering approach. The most promising candidates identified here are Pt2FeNi, Pt2FeCu, and W2FeB2. We suggest these materials to be a good platform for further investigations in the search of novel rare-earth free permanent magnets.

Place, publisher, year, edition, pages
AMER PHYSICAL SOC, 2020
National Category
Condensed Matter Physics
Identifiers
urn:nbn:se:uu:diva-407363 (URN)10.1103/PhysRevB.101.094407 (DOI)000517944900004 ()
Funder
Swedish Foundation for Strategic Research Swedish Energy AgencySwedish Research CouncilKnut and Alice Wallenberg FoundationStandUp
Available from: 2020-05-29 Created: 2020-05-29 Last updated: 2020-10-02Bibliographically approved
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Identifiers
ORCID iD: ORCID iD iconorcid.org/0000-0002-4583-2877

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