By performing comprehensive first-principles calculations, we study the hard magnetic properties of ${\mathrm{Ce}}_2$${\mathrm{Co}}_{17}$ and ${\mathrm{Ce}}_2$${\mathrm{Fe}}_{17}$ under $\mathrm{Zr}$ doping with varying $\mathrm{Co}$ concentrations, given the substantial experimental success of $\mathrm{Zr}$ in improving the magnetic anisotropy energy (MAE) in ${\mathrm{Ce}}_2$${\mathrm{Co}}_{17}$ and ${\mathrm{Sm}}_2$${\mathrm{Co}}_{17}$. We find that the magnetic properties of these alloys become comparable to state-of-the-art magnetic materials by doping with two elements, $\mathrm{Zr}$ and $\mathrm{Fe}$, with potential-energy products $B{H}_{max}$ of 40 MG Oe. The $\mathrm{Zr}$ substitution is particularly helpful for improving the MAE, leading to a magnetic hardness parameter $K_1/{\mu }_0{M}_s^2$ that significantly exceeds unity for a substantial range of $\mathrm{Co}$ concentrations (between 60% and 100% of the $3d$-element concentration). The calculated MAE exhibits a strong dependence on the $\mathrm{Co}$ concentration, indicative of a likely valence fluctuation with $\mathrm{Co}$ alloying, and shows a maximum value of 7.78 ${\mathrm{MJ}/\mathrm{m}}^3$ for 60% $\mathrm{Co}$ doping. Thus, upon experimental verification, these alloys may become competitors to the better-known permanent-magnet materials ${\mathrm{Nd}}_2$${\mathrm{Fe}}_{14}$$\mathrm{B}$ and ${\mathrm{Sm}\mathrm{Co}}_5$.

中文翻译：

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潜在的高性能磁体：Fe和Zr合金Ce2Co17

通过进行综合的第一性原理计算，我们研究了硬质合金的磁性能。 ${铈}_2$${\mathrm{有限公司}}_{17}$ 和 ${铈}_2$${铁}_{17}$ 下 $锆$ 掺杂变化 $\mathrm{有限公司}$ 考虑到 $锆$ 在改善磁各向异性能量（MAE）中 ${铈}_2$${\mathrm{有限公司}}_{17}$ 和 $m_2$${\mathrm{有限公司}}_{17}$。我们发现，通过掺杂两种元素，这些合金的磁性能变得可以与最新的磁材料相媲美，$锆$ 和 $铁$，具有势能产品 $乙H_{最高}$40 MG Oe。的$锆$ 替代对于改善MAE尤其有用，从而导致磁硬度参数 ${ķ}_{\mathrm{1个}}/{\mu }_0{\mathrm{中号}}_s^2$ 在相当大的范围内大大超过了团结 $\mathrm{有限公司}$ 浓度（介于60％和100％之间 $3d$-元素浓度）。计算得出的MAE高度依赖于$\mathrm{有限公司}$ 浓度，指示可能的价态波动 $\mathrm{有限公司}$ 合金化，并显示最大值7.78 ${\mathrm{MJ}/\mathrm{米}}^3$ 60％ $\mathrm{有限公司}$掺杂。因此，经过实验验证，这些合金可能会成为知名的永磁材料的竞争对手${钕}_2$${铁}_{14}$$\mathrm{乙}$ 和 ${m\mathrm{有限公司}}_5$。