Fe-B-P非晶合金磁矩的理论计算

Theoretical calculation of magnetic moment of Fe-B-P amorphous alloy

基于固体与分子经验电子理论,采用平均原子模型和非晶的近程有序模型,构建Fe-B-P非晶合金的类晶胞结构,计算了Fe-B-P非晶合金的价电子结构参数和磁矩值。计算得到,当Fe取甲种杂化的第6杂化态,B取第1杂化态,P取第2杂化态时,Fe-B-P非晶合金的磁矩值为0.1110 A·m2/g,与实测值误差为2.72%,满足一级近似要求,初步实现了从价电子层次上研究非晶Fe-B-P合金的软磁性能,这对于优化Fe-B-P非晶合金的性能将具有理论指导意义。

Based on the empirical electron theory of solids and molecules(EET theory),the average atomic model and the amorphous short-range ordering model were used to construct e a unit cell model for the Fe-B-P amorphous alloys.The valence electron structure parameters and magnetic moment values of Fe-B-P amorphous alloys were calculated.The results show that the magnetic moment of Fe-B-P amorphous alloy is 0.1110 when Fe takes the 6th hybrid state,B takes the 1st hybrid state,and P takes the 2nd hybrid state.The error between the computed value and the experimentally measured value is 2.72%.The soft magnetic properties of amorphous Fe-B-P alloys have been studied at the electronic level,which satisfies the demand of first approximation,indicating that magnetic moment of Fe-B-P amorphous alloy can be calculated on the valence electron level.The results will be of theoretical significance for optimizing the properties of Fe-B-P amorphous alloys.