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 (μ
_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 μ
_m
is the maximum value, as the ordered DO3 structure is transformed extremely.