First-principles calculations of magnetic and mechanical properties of Fe-based nanocrystalline alloy Fe₈₀Si₁₀Nb₆B₂Cu₂

Based on the first-principles calculation method of density functional theory (DFT), the crystal structure, band structure, magnetic moment, density of state, elastic constant and population analysis of Fe₈₀Si₁₀Nb₆B₂Cu₂ are calculated. The calculation results show that the Fe-based nanocrystalline alloy of this composition has a stable structure, strong resistance to deformation, high hardness and is an alloy with good flexibility. The energy band structure of spin-up and spin-down is basically the same, and the energy gap is 0 eV, showing metallicity. The asymmetry of the electronic state density between the spin-up and spin-down states indicates that the alloy is ferromagnetic, with a magnetic moment of 84.15 μ; the Fe element plays a decisive role in the magnetic properties of this alloy.