(Sm, Zr)Fe12-xMx (M = Zr, Ti, Co) for Permanent-Magnet Applications: Ab Initio Material Design Integrated with Experimental Characterization
(Sm, Zr)Fe12-xMx (M = Zr, Ti, Co) for Permanent-Magnet Applications: Ab Initio Material Design Integrated with Experimental Characterization
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DOI：
10.1103/physrevapplied.13.064028
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发表时间：
2020-06-11
影响因子：
4.6
通讯作者：
Ono, Kanta
中科院分区：
文献类型：
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作者：
Matsumoto, Munehisa;Hawai, Takafumi;Ono, Kanta
在稀土永磁体（REPMs）中，经常会遇到本征磁性能之间的权衡。最近的一个例子是SmFe₁₂，在牺牲体结构稳定性的情况下可以获得优异的磁性能。体结构稳定性是通过第三种替代元素的存在来维持的，就像SmFe₁₁Ti的情况一样，其中Ti会降低磁性能。现在迫切需要找出哪种化学成分能在结构稳定性和强铁磁性之间的权衡中达到良好的平衡。我们通过将从头算数据与中子衍射的实验数据相结合，研究了SmFe₁₂中具有代表性的替代元素Zr、Ti和Co的影响。监测了替代元素浓度对本征性能的影响趋势，并构建了一种寻找最佳平衡的系统方法。根据Co和Zr的添加量确定了Ti的一定最小量。发现Zr对磁化有积极影响，这与最近的实验进展相符，并且我们认为这可以理解为额外电子的有效掺杂。
In rare-earth permanent magnets (REPMs), trade-offs between intrinsic magnetic properties are often encountered. A recent example is SmFe12 where excellent magnetic properties can be achieved at the sacrifice of bulk structure stability. Bulk structure stability is sustained by the presence of a third substitute element as is the case with SmFe11 Ti, where Ti degrades magnetic properties. It is now in high demand to find out with which chemical composition a good compromise in the trade-off between structure stability and strong ferromagnetism is reached. We inspect the effects of representative substitute elements, Zr, Ti, and Co in SmFe12 by combining ab initio data with experimental data from neutron diffraction. The trend in the intrinsic properties with respect to the concentration of substitute elements are monitored and a systematic way to search the best compromise is constructed. A certain minimum amount of Ti is identified with respect to the added amount of Co and Zr. It is found that Zr brings about a positive effect on magnetization, in line with recent experimental developments, and we argue that this can be understood as an effective doping of extra electrons.