原子置换对 Fe2-xCrxCoSi（x = 0 至 1）合金结构稳定性和半金属性的影响

IF 2.5 3区材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY Journal of Magnetism and Magnetic Materials Pub Date : 2024-11-13 DOI:10.1016/j.jmmm.2024.172648

Subrata Biswas, Perumal Alagarsamy, Ananthakrishnan Srinivasan

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引用次数: 0

摘要

通过电弧熔化法制备了块状 Fe2-xCrxCoSi（x = 0、0.25、0.5、0.75 和 1）Heusler 合金。0 ≤ x ≤ 0.75 的合金显示出高度有序的纯 XA 相结构。然而，在 x = 1 的合金中检测到了 17% 的杂质（A15 相）。对于 x ≤ 0.75 的合金，饱和磁化（Ms）和居里温度（TC）随着铬含量的增加而线性降低。5 K 时测得的 Ms 符合半金属的 Slater-Pauling 规则。采用 GGA + U 方法进行的 Ab initio 计算显示，自旋极化（P）随着铬含量的增加而增加，最终在 x = 0.5 的合金中达到 100%。虽然铁-钴无序会影响自旋极化，但 x ≥ 0.5 的合金的自旋极化仍然很高（98%）。尽管 Fe1.5Cr0.5CoSi 的带隙（0.61 eV）小于 FeCrCoSi（0.91 eV），但它具有更高的 Ms、更高的 TC 和 100% 的 P。

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Influence of atomic substitution on the structural stability and half-metallicity of Fe2-xCrxCoSi (x = 0 to 1) alloys

Bulk Fe_2-_xCr_xCoSi (x = 0, 0.25, 0.5, 0.75, and 1) Heusler alloys have been prepared by arc melting method. Alloys with 0 ≤ x ≤ 0.75 show a highly ordered phase pure XA structure. However, 17 % of an impurity (A15 phase) was detected in the alloy with x = 1. The saturation magnetization (M_s) and Curie temperature (T_C) decreased linearly with an increase in Cr content for alloys with x ≤ 0.75. M_s measured at 5 K followed the Slater–Pauling rule for half-metals. Ab initio calculations with the GGA + U approach revealed that spin polarization (P) increased with an increase in Cr and eventually reached 100 % for the alloys with x = 0.5. Though Fe-Co disorder affects P, it is still high (>98 %) for alloys with x ≥ 0.5. Despite the smaller bandgap (0.61 eV) of Fe_1.5Cr_0.5CoSi than FeCrCoSi (0.91 eV), it has higher M_s, elevated T_C, and 100 % P. These factors, coupled with the challenges associated with obtaining phase pure FeCrCoSi alloy, make Fe_1.5Cr_0.5CoSi a preferred candidate for spintronic device applications.

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来源期刊

Journal of Magnetism and Magnetic Materials 物理-材料科学：综合

CiteScore

5.30

自引率

11.10%

发文量

1149

审稿时长

59 days

期刊介绍： The Journal of Magnetism and Magnetic Materials provides an important forum for the disclosure and discussion of original contributions covering the whole spectrum of topics, from basic magnetism to the technology and applications of magnetic materials. The journal encourages greater interaction between the basic and applied sub-disciplines of magnetism with comprehensive review articles, in addition to full-length contributions. In addition, other categories of contributions are welcome, including Critical Focused issues, Current Perspectives and Outreach to the General Public. Main Categories: Full-length articles: Technically original research documents that report results of value to the communities that comprise the journal audience. The link between chemical, structural and microstructural properties on the one hand and magnetic properties on the other hand are encouraged. In addition to general topics covering all areas of magnetism and magnetic materials, the full-length articles also include three sub-sections, focusing on Nanomagnetism, Spintronics and Applications. The sub-section on Nanomagnetism contains articles on magnetic nanoparticles, nanowires, thin films, 2D materials and other nanoscale magnetic materials and their applications. The sub-section on Spintronics contains articles on magnetoresistance, magnetoimpedance, magneto-optical phenomena, Micro-Electro-Mechanical Systems (MEMS), and other topics related to spin current control and magneto-transport phenomena. The sub-section on Applications display papers that focus on applications of magnetic materials. The applications need to show a connection to magnetism. Review articles: Review articles organize, clarify, and summarize existing major works in the areas covered by the Journal and provide comprehensive citations to the full spectrum of relevant literature.