Fe-Si合金磁性能和力学性能的第一性原理计算  

First principle calculation on magnetic and mechanical properties of Fe-Si alloys

作　　者：王婷[1] 杨吉春[1] 刘香军[1] 杨昌桥[1] WANG Ting;YANG Jichun;LIU Xiangjun;YANG Changqiao(School of Materials and Metallurgy,Inner Mongolia University of Science and Technology,Baotou 014010,China)

机构地区：[1]内蒙古科技大学材料与冶金学院,内蒙古包头014010

出　　处：《功能材料》2022年第12期12224-12229,共6页Journal of Functional Materials

基　　金：国家自然科学基金资助项目(51774190);中国博士后科学基金资助项目(2021MD703850);内蒙古自治区自然科学基金资助项目(2020MS05072)。

摘　　要：基于第一性原理方法计算了Si对α-Fe体系在稳定性,磁性能以及力学性能的影响。计算结果表明,Si可以稳定存在于α-Fe中,Fe-Si体系的稳定性大于α-Fe;Fe-Si体系的总磁矩小于纯Fe体系,使得Fe-Si体系的磁致伸缩系数小于纯Fe体系,且Si的掺杂使得态密度峰值整体左移,Fe-Si体系的导电性降低,电阻率增加,增加了体系的软磁性能;Si的掺杂使得体系的硬度增大,韧性减小,可加工性能降低,Fe-Si体系的平均键长小于纯Fe体系,使得Fe-Si体系的键能增强,这是Fe-Si体系硬度大于纯Fe体系的主要原因,Si的掺杂导致Si周围的电荷密度明显小于纯Fe体系,这是Fe-Si体系韧性减小的原因。Based on the first-principles method,the effects of Si doping on the stability,magnetic properties and mechanical properties of theα-Fe system were calculated.The calculation results show that Si can exist stably inα-Fe and Fe-Si system is more stable thanα-Fe.The total magnetic moment of the Fe-Si system is smaller than that ofα-Fe,making the magnetostriction coefficient of the Fe-Si system smaller than that ofα-Fe,and Si doping makes the peak value of state density shift to the left.The conductivity of Fe-Si system decreases and the resistivity increases,which increases the soft magnetic properties of the system.The doping of Si increases the hardness,decreases the toughness and reduces the machinability of the system.Moreover,the average bond length of Fe-Si system is smaller than that of pure Fe system,which enhances the bond energy of Fe-Si system.This is the main reason why the hardness of Fe-Si system is larger than that of pure Fe system.The doping of Si causes the charge density around Si to be significantly smaller than that of pure Fe system,which is the reason why the toughness of Fe-Si system is reduced.

关 键 词：FE-SI合金 第一性原理计算 磁性能 力学性能 电子结构 

分 类 号：TB31[一般工业技术—材料科学与工程]