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• W3020237321 abstract "$mathrm{Sm}{(mathrm{CoFeCuZr})}_{z}$ permanent magnets are of great technological interest due to their good magnetic performance and excellent thermal stability. The Fe content plays a key role for magnetic properties, determining the maximum energy product and the highest working temperature. Here we investigated the Fe site preferences in $mathrm{Sm}{(mathrm{CoFeCuZr})}_{z}$ magnets with Fe content up to 26 wt. %, the solubility limit in sintered magnets by first-principles calculations. It is shown that Fe dissolves preferably in the rhombohedral $mathrm{T}{mathrm{h}}_{2}mathrm{Z}{mathrm{n}}_{17}$-type (2:17 $R$) phases, with a strong preference for the dumbbell ($6c$) sites. After $6c$ sites are fully occupied, Fe distributes in $18f$ sites as scattered as possible. The crystal structures of 2:17 $R$ type $mathrm{S}{mathrm{m}}_{2}{(mathrm{Co},phantom{rule{0.16em}{0ex}}mathrm{Fe})}_{17}$ lattice were presented with varying Fe content. The calculated structure and magnetic properties were analyzed comparing with experimental results of 2:17 $R$ phases in multicomponent alloys. Also, the gradually increased substitution energy with continuous doping explained the difficulty in preparation of $mathrm{Sm}{(mathrm{CoFeCuZr})}_{z}$ magnets with much Fe." @default.
• W3020237321 created "2020-05-01" @default.
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• W3020237321 date "2020-04-22" @default.
• W3020237321 modified "2023-10-16" @default.
• W3020237321 title "First-principles study of site preferences for Fe in <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>Sm</mml:mi><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mi>CoFeCuZr</mml:mi><mml:mo>)</mml:mo></mml:mrow><mml:mi>z</mml:mi></mml:msub></mml:mrow></mml:math> permanent magnets" @default.
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• W3020237321 doi "https://doi.org/10.1103/physrevmaterials.4.044406" @default.
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