Despite the compositional analogue to Fe71B17(NbYZr)12 metallic glass, the Fe71B17Y12 metallic glass has a saturated magnetization of ca. 118 emu/g, 6 times of that in Fe71B17(NbYZr)12 (20 emu/g). The structural origin for such significant difference in magnetic performance was investigated by X-ray absorption spectra and ab-initio molecular dynamics (AIMD) simulations including simulated pair-correlation function (PCF) and Voronoi tessellation. Based on the Heisenberg model of magnetism, the narrow distribution of Fe-Fe bonds with larger distances accounts for a large Fe moment of 2.0 μB in Fe71B17Y12, while the broad distribution of Fe-Fe bonds leads to ferrimagnetic couplings which result in the small net Fe moment of 0.45 μB in Fe71B17(NbYZr)12. This work emphasizes how the substitution of analogous 4d transition metals induce significantly different magnetism, which sheds lights on the development of new magnetic metallic glasses with both promising magnetic performance and larger glass forming ability.

中文翻译：

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通过 Y 替代在 FeB 基金属玻璃中增强磁性能的结构调整

尽管成分类似于 Fe71B17(NbYZr)12 金属玻璃，但 Fe71B17Y12 金属玻璃的饱和磁化强度约为。118 emu/g，是 Fe71B17(NbYZr)12 (20 emu/g) 的 6 倍。通过 X 射线吸收光谱和从头算分子动力学 (AIMD) 模拟（包括模拟对相关函数 (PCF) 和 Voronoi 镶嵌）研究了磁性能如此显着差异的结构起源。基于 Heisenberg 的磁性模型，Fe71B17Y12 中，距离较远的 Fe-Fe 键的窄分布导致了 2.0 μB 的大 Fe 矩，而 Fe-Fe 键的宽分布导致亚铁磁耦合，从而导致小网Fe71B17(NbYZr)12 中的 Fe 矩为 0.45 μB。