论文标题
Fe-Al合金的结构和磁性：从头开始研究
Structural and Magnetic Properties of Fe-Al alloys: an Ab initio Studies
论文作者
论文摘要
在密度函数理论的框架中，研究了不同的结构顺序。使用具有连贯电势近似的Korringa-Kohn-Rostoker Green的功能方法，计算D0 $ _3 $，B2和A2结构的平衡晶格参数，地面能量和剪切模量。对于所有结构，优化的晶格常数增加，而剪切模量随着Al含量的增加而表现出降低的行为。通过扭矩方法估计四方磁截图常数。 A2和B2结构对四方磁截图提供了积极的贡献。借助海森堡模型的蒙特卡洛模拟，居里温度在较宽的浓度范围内获得。
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's function method with a coherent potential approximation, the equilibrium lattice parameters, ground-state energy, and shear moduli for D0$_3$, B2, and A2 structures are calculated. For all structures, the optimized lattice constant increases while the shear modulus demonstrates a decreasing behavior with increasing Al content. The tetragonal magnetostriction constants are estimated by the torque method. The A2 and B2 structures provide a positive contribution to the tetragonal magnetostriction. With the help of Monte Carlo simulations of the Heisenberg model, the Curie temperatures are obtained in a wide concentration range.
