Mechanical Properties of DO3 Based on First Principles

Qingdong Zhang,Gang Huang,Shuo Li

doi:10.3390/cryst10060488

Abstract

The elastic constants, ideal strength, band structure and electronic density state of Fe3Si (DO3) under triaxial tension and triaxial compression were studied using the first principle. The structural parameters calculated at zero pressure are consistent with the experimental results. The dependence of elastic constant and strain can be obtained using static finite strain technique. The ideal triaxial tensile and compressive strength of DO3 were studied by calculating the stress–strain relationship. The micro mechanism that affects the stability of the structure was analyzed using the results of electronic structure calculation. The results showed that the compressive strength of DO3 structure is higher than the tensile strength. When the stress of cell structure exceeds a limit, the covalent bond of Fe–Si is destroyed, resulting in the sudden decrease of G and E and the abnormal change of electronic density of state.

Highlights

Silicon steel is a typical iron silicon alloy (Fe–Si)
Due to its high conductivity, high temperature stability, soft ferromagnetism, and good oxidation resistance [1], silicon steel is widely used in aerospace, microelectronics, power and telecommunications engineering, and photoelectric fields [2,3,4], which has potential applications in the fields of solar cell devices, thermally stable contacts, cold tube light sources, magnetoresistive replacement devices, and spintronics devices
Fe–Si alloy, a total of four kinds of Fe–Si compounds with different chemical ratios are formed in silicon steel, which are iron-rich phase Fe3 Si, mesophase Fe5 Si3, monosilicide Fe–Si, and silicon-rich phase

Summary

Introduction

Silicon steel is a typical iron silicon alloy (Fe–Si). Due to its high conductivity, high temperature stability, soft ferromagnetism, and good oxidation resistance [1], silicon steel is widely used in aerospace, microelectronics, power and telecommunications engineering, and photoelectric fields [2,3,4], which has potential applications in the fields of solar cell devices, thermally stable contacts, cold tube light sources, magnetoresistive replacement devices, and spintronics devices. Fe–Si alloy, a total of four kinds of Fe–Si compounds with different chemical ratios are formed in silicon steel, which are iron-rich phase Fe3 Si, mesophase Fe5 Si3 , monosilicide Fe–Si, and silicon-rich phase. Fe3 Si has excellent ferromagnetic properties and can be used as magnetic functional materials. Fe3 Si (DO3) alloy is a typical body-centered cubic structure. It has excellent magnetic properties, corrosion resistance, oxidation resistance, and friction resistance.

Objectives

Results

Conclusion