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Computational scree...
Computational screening of Fe-Ta hard magnetic phases
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- Arapan, S. (författare)
- VSB Tech Univ Ostrava, IT4Innovat, 17 Listopadu 2172-15, Ostrava 70800, Czech Republic
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- Nieves, P. (författare)
- VSB Tech Univ Ostrava, IT4Innovat, 17 Listopadu 2172-15, Ostrava 70800, Czech Republic;Univ Burgos, Int Res Ctr Crit Raw Mat & Adv Ind Technol, ICCRAM, Burgos 09001, Spain
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- Herper, Heike C. (författare)
- Uppsala universitet,Materialteori
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- Legut, D. (författare)
- VSB Tech Univ Ostrava, IT4Innovat, 17 Listopadu 2172-15, Ostrava 70800, Czech Republic;VSB Tech Univ Ostrava, Nanotechnol Ctr, 17 Listopadu 2172-15, Ostrava 70800, Czech Republic
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(creator_code:org_t)
- AMER PHYSICAL SOC, 2020
- 2020
- Engelska.
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Ingår i: Physical Review B. - : AMER PHYSICAL SOC. - 2469-9950 .- 2469-9969. ; 101:1
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
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- In this paper, we perform a systematic calculation of the Fe-Ta phase diagram to discover hard magnetic phases. By using structure prediction methods based on evolutionary algorithms, we identify two energetically stable magnetic structures: a tetragonal Fe3Ta (space group 122) and a cubic Fe5Ta (space group 216) binary phase. The tetragonal structure is estimated to have both high saturation magnetization (mu M-0(s) = 1.14 T) and magnetocrystalline anisotropy (K-1 = 2.17 MJ/m(3)) suitable for permanent magnet applications. The high-throughput screening of magnetocrystalline anisotropy also reveals two low-energy metastable hard magnetic phases: Fe5Ta2 (space group 156) and Fe6Ta (space group 194), that may exhibit intrinsic magnetic properties comparable to SmCo5 and Nd2Fe14B, respectively.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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