Abstract We report on theoretical investigations of ferromagnetic rare-earth-transition-metal phases with the structure of YNi 9 In 2 and with additional atoms X at two interstitial positions. By a high-throughput-screening (HTS) approach based on density functional theory the intrinsic key properties of hard magnets, namely the magnetization M , energy product (BH) max and uniaxial magnetocrystalline anisotropy constant K 1 are estimated. The HTS identifies several promising phases NdFe 10 AX with A = Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Al, Si, P, and X = B, C, N. These phases partially outperform Nd 2 Fe 14 B in terms of (BH) max and K 1 values, and they contain about 35% less rare-earth atoms.

中文翻译：

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筛选用于硬磁应用的 YNi 9 In 2 型贫稀土金属间化合物 1-11 和 1-11-X

摘要 我们报告了具有 YNi 9 In 2 结构且在两个间隙位置具有附加原子 X 的铁磁稀土过渡金属相的理论研究。通过基于密度泛函理论的高通量筛选 (HTS) 方法，估算了硬磁体的内在关键特性，即磁化强度 M 、能量积 (BH) max 和单轴磁晶各向异性常数 K 1 。HTS 确定了几个有前景的 NdFe 10 AX 相，其中 A = Ti、V、Cr、Mn、Fe、Co、Ni、Cu、Zn、Al、Si、P 和 X = B、C、N。这些相部分优于 Nd 2 Fe 14 B 在 (BH) max 和 K 1 值方面，它们包含的稀土原子减少了约 35%。