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Designing rare-earth free permanent magnets in heusler alloys via interstitial doping

Gao, Qiang and Opahle, Ingo and Gutfleisch, Oliver and Zhang, Hongbin (2020):
Designing rare-earth free permanent magnets in heusler alloys via interstitial doping.
In: Acta Materialia, 186Elsevier, pp. 355-362, ISSN 13596454,
DOI: 10.1016/j.actamat.2019.12.049,
[Online-Edition: https://doi.org/10.1016/j.actamat.2019.12.049],
[Article]

Abstract

Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent magnets. It is observed that the interstitial atoms induce significant tetragonal distortions, leading to 32 candidates with large ( > 0.4 MJ/m3) uniaxial magneto-crystalline anisotropy energies (MAEs) and 10 cases with large in-plane MAEs. Detailed analysis following the perturbation theory and chemical bonding reveals the strong MAE originates from the local crystalline distortions and thus the changes of the chemical bonding around the interstitials. This provides a valuable way to tailor the MAEs to obtain competitive permanent magnets, filling the gap between high performance Sm-Co/Nd-Fe-B and widely used ferrite/AlNiCo materials.

Item Type: Article
Erschienen: 2020
Creators: Gao, Qiang and Opahle, Ingo and Gutfleisch, Oliver and Zhang, Hongbin
Title: Designing rare-earth free permanent magnets in heusler alloys via interstitial doping
Language: English
Abstract:

Based on high-throughput density functional theory calculations, we investigated the effects of light interstitial H, B, C, and N atoms on the magnetic properties of cubic Heusler alloys, with the aim to design new rare-earth free permanent magnets. It is observed that the interstitial atoms induce significant tetragonal distortions, leading to 32 candidates with large ( > 0.4 MJ/m3) uniaxial magneto-crystalline anisotropy energies (MAEs) and 10 cases with large in-plane MAEs. Detailed analysis following the perturbation theory and chemical bonding reveals the strong MAE originates from the local crystalline distortions and thus the changes of the chemical bonding around the interstitials. This provides a valuable way to tailor the MAEs to obtain competitive permanent magnets, filling the gap between high performance Sm-Co/Nd-Fe-B and widely used ferrite/AlNiCo materials.

Journal or Publication Title: Acta Materialia
Volume: 186
Publisher: Elsevier
Divisions: 11 Department of Materials and Earth Sciences
11 Department of Materials and Earth Sciences > Material Science
11 Department of Materials and Earth Sciences > Material Science > Functional Materials
Date Deposited: 19 Mar 2020 07:17
DOI: 10.1016/j.actamat.2019.12.049
Official URL: https://doi.org/10.1016/j.actamat.2019.12.049
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