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

作　　者：谷月[1] 张冲 王茜 王建 王彪[1] 王开明[1] GU Yue;ZHANG Chong;WANG Qian;WANG Jian;WANG Biao;WANG Kaiming(School of Science,University of Science and Technology Liaoning,Anshan 114051,China)

机构地区：[1]辽宁科技大学理学院

出　　处：《辽宁科技大学学报》2019年第4期247-249,共3页Journal of University of Science and Technology Liaoning

基　　金：国家自然科学基金（11504152）;辽宁省自然科学基金（20170540454、20180550698、20180550661）

摘　　要：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.

关 键 词：Fe-B-P非晶合金 EET理论 磁矩 平均原子模型 

分 类 号：TG139.8[一般工业技术—材料科学与工程]