摘要
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-x)Si_(9)B_(2)CuNb_(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-x)Si_(9)B_(2)CuNb_(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.
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 Fe_(88-x)Si_(9)B_(2)CuNb_(x)(x=1,3,5,7)was constructed by amorphous module.The structure of Fe_(88-x)Si_(9)B_(2)CuNb_(x)(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.
作者
丁璨
胡兴
高振江
丁庆昌
陈琛
DING Can;HU Xing;GAO Zhen-Jiang;DING Qing-Chang;CHEN Chen(College of Electrical Engineering&New Energy,China Three Gorges University,Yichang 443002,China)
出处
《原子与分子物理学报》
CAS
北大核心
2022年第6期138-144,共7页
Journal of Atomic and Molecular Physics
基金
国家电网有限公司总部科技项目(5600-202055169A-0-0-00)。
