Nb含量对FeSiBCuNb系铁基纳米晶合金结构和磁学性能的影响

为模拟Nb含量对FeSiBCuNb系铁基纳米晶合金结构和磁学性能的影响,采用Amorphous模块构建了Fe_88-xSi₉B₂CuNb_x(x=1,3,5,7)的硬球密剁模型,通过分子动力学方法进行弛豫,淬火以及退火处理,得到了Fe_88-xSi₉B₂CuNb_x(x=1,3,5,7)铁基纳米晶合金结构.基于第一性原理的计算方法,分析了不同Nb含量的铁基纳米晶合金的晶体结构和磁学性能.结果表明:随着Nb含量的增加,体系的晶格常数和体积都有所增大,导电性减小,磁矩不断减小,并且Fe的3d轨道是体系磁矩的主要贡献者,Nb元素对体系非晶化的形成有一定的作用.

Effect of Nb content on structure and magnetic properties of FeSiBCuNb Fe-based nanocrystalline alloys

In order to simulate the effect of Nb content on the structure and magnetic properties of FeSiBCuNb iron-based nanocrystalline alloy, the hard ball close chop model of Fe88-xSi9B2CuNbx (x = 1,3,5,7) was constructed by amorphous module. The structure of Fe88-xSi9B2CuNbx (x = 1,3,5,7) iron-based nanocrystalline alloy was obtained by molecular dynamics relaxation, quenching and annealing. Based on the first principles calculation method, the crystal structure and magnetic properties of Fe based nanocrystalline alloys with different Nb contents were analyzed. The results show that: with the increase of Nb content, the lattice constant and volume of the system increase, the conductivity decreases, and the magnetic moment decreases. The 3d orbital of Fe is the main contributor to the magnetic moment of the system, and Nb plays a certain role in the formation of amorphous system.