Tuning the magnetocrystalline anisotropy of rare-earth free L10-ordered Mn1-xTMxAl magnetic alloy (TM = Fe, Co, or Ni) with transition elements
Tuning the magnetocrystalline anisotropy of rare-earth free L10-ordered Mn1-xTMxAl magnetic alloy (TM = Fe, Co, or Ni) with transition elements
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使用过渡元素调节无稀土 L10 有序 Mn1-xTMxAl 磁性合金（TM = Fe、Co 或 Ni）的磁晶各向异性
DOI：
10.1016/j.jmmm.2023.171513
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发表时间：
2024
影响因子：
2.7
通讯作者：
Thiele, Jan-Ulrich
中科院分区：
文献类型：
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作者：
Choi, Minyeong;Hong, Yang-Ki;Won, Hoyun;Yeo, Chang-Dong;Shah, Nayem M.R.;Choi, Byoung-Chul;Lee, Woncheol;Choi-Yim, Haein;Lee, Wooyoung;Thiele, Jan-Ulrich
通过用过渡元素（Fe、Co或Ni）取代MnAl中的Mn来研究MnAl的磁晶各向异性的调谐。利用布里渊函数和半经验Callen和Callen关系预测了饱和磁化强度和磁晶各向异性能的热行为。采用基于密度泛函理论（DFT）的第一性原理方法计算了Mn_（0.5）TM_（0.5）Al的电子结构，其中TM = Mn，Fe，Co，Ni. Mn 0.5TM 0.5Al的估计总磁矩随着TM的价电子数（n）（例如，Mn（3d 54 s2）为7，Fe（3d 64 s2）为8，Co（3d 74 s2）为9，Ni（3d 84 s2）为10。Ni取代的MnAl变成亚铁磁性，而其他TM取代的MnAl保持铁磁性状态。居里温度随着价电子的增加而迅速降低，从MnAl的685 K降低到Ni取代的MnAl的20 K。报道了Mn_（0.5）TM_（0.5）Al（TM = Mn，Fe，Co，Ni）合金的热磁行为。我们的磁晶各向异性能（MAE）的计算表明，磁晶各向异性的变化，从面外（单轴）方向的Co和Ni取代MnAl的面内。K在n = 8时达到最大值2.98 MJ/m3，即，Fe替代
Tuning of the magnetocrystalline anisotropy of MnAl was studied by substituting Mn of MnAl with transition elements (Fe, Co, or Ni). The Brillouin function and semi-empirical Callen and Callen relation predicted the thermal behaviors of saturation magnetization and magnetocrystalline anisotropy energy. First-principles calculations based on density functional theory (DFT) were performed to calculate the electronic structures of Mn0.5TM0.5Al, where TM = Mn, Fe, Co, and Ni. The estimated total magnetic moment of Mn0.5TM0.5Al decreases as the number of valence electrons (n) of TM (e.g., 7 for Mn (3d54s2), 8 for Fe (3d64s2), 9 for Co (3d74s2), and 10 for Ni (3d84s2)) increases. Ni-substituted MnAl becomes ferrimagnetic, while other TM-substituted MnAl retain a ferromagnetic state. Curie temperature rapidly decreases with increasing the valence electrons from 685 K for MnAl to 20 K for Ni-substituted MnAl. Thermomagnetic behaviors of Mn0.5TM0.5Al (TM = Mn, Fe, Co, or Ni) are reported. Our magnetocrystalline anisotropy energy (MAE) calculations demonstrate that the magnetocrystalline anisotropy changes to the in-plane from the out-of-plane (uniaxial) direction for Co– and Ni-substituted MnAl. TheKreaches a maximum of 2.98 MJ/m3atn= 8,i.e., Fe substitution.