Understanding and optimization of hard magnetic compounds from first principles

First-principles calculation based on density functional theory is a powerful tool for understanding and designing magnetic materials. It enables us to quantitatively describe magnetic properties and structural stability, although further methodological developments for the treatment of strongly cor...

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Autores principales:	Takashi Miyake, Yosuke Harashima, Taro Fukazawa, Hisazumi Akai
Formato:	article
Lenguaje:	EN
Publicado:	Taylor & Francis Group 2021
Materias:	permanent magnet rare earth first-principles calculation materials informatics Materials of engineering and construction. Mechanics of materials TA401-492 Biotechnology TP248.13-248.65
Acceso en línea:	https://doaj.org/article/9dc1729251804c138a46516c53fbaf7c
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id	oai:doaj.org-article:9dc1729251804c138a46516c53fbaf7c
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spelling	oai:doaj.org-article:9dc1729251804c138a46516c53fbaf7c2021-11-26T11:19:47ZUnderstanding and optimization of hard magnetic compounds from first principles1468-69961878-551410.1080/14686996.2021.1935314https://doaj.org/article/9dc1729251804c138a46516c53fbaf7c2021-12-01T00:00:00Zhttp://dx.doi.org/10.1080/14686996.2021.1935314https://doaj.org/toc/1468-6996https://doaj.org/toc/1878-5514First-principles calculation based on density functional theory is a powerful tool for understanding and designing magnetic materials. It enables us to quantitatively describe magnetic properties and structural stability, although further methodological developments for the treatment of strongly correlated 4f electrons and finite-temperature magnetism are needed. Here, we review recent developments of computational schemes for rare-earth magnet compounds, and summarize our theoretical studies on Nd2Fe14B and RFe12-type compounds. Effects of chemical substitution and interstitial dopants are clarified. We also discuss how data-driven approaches are used for studying multinary systems. Chemical composition can be optimized with fewer trials by the Bayesian optimization. We also present a data-assimilation method for predicting finite-temperature magnetization in wide composition space by integrating computational and experimental data.Takashi MiyakeYosuke HarashimaTaro FukazawaHisazumi AkaiTaylor & Francis Grouparticlepermanent magnetrare earthfirst-principles calculationmaterials informaticsMaterials of engineering and construction. Mechanics of materialsTA401-492BiotechnologyTP248.13-248.65ENScience and Technology of Advanced Materials, Vol 22, Iss 1, Pp 543-556 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	permanent magnet rare earth first-principles calculation materials informatics Materials of engineering and construction. Mechanics of materials TA401-492 Biotechnology TP248.13-248.65
spellingShingle	permanent magnet rare earth first-principles calculation materials informatics Materials of engineering and construction. Mechanics of materials TA401-492 Biotechnology TP248.13-248.65 Takashi Miyake Yosuke Harashima Taro Fukazawa Hisazumi Akai Understanding and optimization of hard magnetic compounds from first principles
description	First-principles calculation based on density functional theory is a powerful tool for understanding and designing magnetic materials. It enables us to quantitatively describe magnetic properties and structural stability, although further methodological developments for the treatment of strongly correlated 4f electrons and finite-temperature magnetism are needed. Here, we review recent developments of computational schemes for rare-earth magnet compounds, and summarize our theoretical studies on Nd2Fe14B and RFe12-type compounds. Effects of chemical substitution and interstitial dopants are clarified. We also discuss how data-driven approaches are used for studying multinary systems. Chemical composition can be optimized with fewer trials by the Bayesian optimization. We also present a data-assimilation method for predicting finite-temperature magnetization in wide composition space by integrating computational and experimental data.
format	article
author	Takashi Miyake Yosuke Harashima Taro Fukazawa Hisazumi Akai
author_facet	Takashi Miyake Yosuke Harashima Taro Fukazawa Hisazumi Akai
author_sort	Takashi Miyake
title	Understanding and optimization of hard magnetic compounds from first principles
title_short	Understanding and optimization of hard magnetic compounds from first principles
title_full	Understanding and optimization of hard magnetic compounds from first principles
title_fullStr	Understanding and optimization of hard magnetic compounds from first principles
title_full_unstemmed	Understanding and optimization of hard magnetic compounds from first principles
title_sort	understanding and optimization of hard magnetic compounds from first principles
publisher	Taylor & Francis Group
publishDate	2021
url	https://doaj.org/article/9dc1729251804c138a46516c53fbaf7c
work_keys_str_mv	AT takashimiyake understandingandoptimizationofhardmagneticcompoundsfromfirstprinciples AT yosukeharashima understandingandoptimizationofhardmagneticcompoundsfromfirstprinciples AT tarofukazawa understandingandoptimizationofhardmagneticcompoundsfromfirstprinciples AT hisazumiakai understandingandoptimizationofhardmagneticcompoundsfromfirstprinciples
_version_	1718409551245475840

Understanding and optimization of hard magnetic compounds from first principles

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