四元全赫斯勒合金FeCrMnSi的磁性和力学性质

Magnetic and mechanical properties of quaternary full-Heusler alloy FeCrMnSi

采用第一性原理计算方法对四元全赫斯勒合金FeCrMnSi的电子结构、半金属性和磁性,以及力学性能进行了理论计算。计算结果表明,该合金是一种半金属亚铁磁性材料,具有100%的自旋极化率,平衡晶格常数为5.594。合金具有良好的磁性,磁性来源于Fe-3d、Cr-3d和Mn-3d轨道的电子自旋以及它们之间的相互杂化作用。研究合金的磁性和晶格常数之间的关系发现,Mn原子和Cr原子的磁矩随晶格常数的改变发生明显变化,但是由于Cr原子和Mn原子磁矩的反向耦合作用,导致合金的总磁矩不变,说明外力作用对合金磁性没有影响。通过对力学性能的研究发现,该合金具有良好的力学延展性,是一种各向异性材料。

In this paper, the first-principles calculation method is used to theoretically calculate the electronic structure, half-metallic and magnetic properties, and elastic properties of the quaternary full-Heusler alloy FeCrMnSi. The calculation results show that FeCrMnSi alloy is a half-metallic ferrimagnetic material with a spin polarizability of 100% and an equilibrium lattice parameter of 5.594■.The alloy has good magnetic properties, and the main source of magnetism is the electron spins of Fe-3 d, Cr-3 d and Mn-3 d orbitals and their hybridization. Studying the relationship between the magnetic properties of the alloy and the lattice constant found that the magnetic moments of Mn and Cr atoms change obviously with the change of lattice parameter, but due to the reverse coupling of the magnetic moments of Cr atoms and Mn atoms, the total magnetic moments is unchanged. It means that the external force has no effect on the alloy magnetism. Through the study of elastic properties, it is found that the alloy has good mechanical ductility and is anisotropic material.