The Structure and Magnetic Moment Study of Fe–Si–Al by First-Principles Calculation

In general, the contribution to the reinforcement of the magnetism in the order–disorder transition of FeAl alloys depends on their Fe content and the order–disorder transition. However, the Fe 75 Si 15 Al 10 alloys were investigated by means of first-principles calculation and experimental verification. We found that the mechanism of the magnetic moment ( $\mu _{m}$ ) reinforcement is the exchange interaction of Fe atom with its nearest neighbor Fe atoms. In addition, the exchange interaction of Fe–Fe atoms is affected by internal stress, lattice distortion, the Fe content, and the position of nearest neighbor nonferrous atoms (Si and Al atoms). At the annealing temperature of 600 °C , the $\mu _{m}$ is the maximum value, as the ordered DO3 structure is transformed extremely.