Structural and Magnetic Study of Metallic Glass by First Principle Simulation

Fe₇₆Si₉B₁₀P₅ metallic glass is an excellent material for its good glass-forming ability and soft magnetic property. However, a large gap still exists toward a better theoretical understanding, which explains their excellent properties that have been experimentally observed. In this paper, we perform molecular dynamics simulation to study the atomic scale structure and clarify the origin for the good magnetic property. The results suggest that the glassy alloy consists of B/P centered dense spaces and sparsely spread Si-rich regions. Fe atoms in the dense area are positively charged and possess larger magnetic moment up to 2.6 μB, which is larger than that in pure α-Fe. The negatively charged B and P atoms were possible reasons for the charge transfer and enhancement of magnetic moment.