Study on the structural relationship between the liquid and amorphous Fe_(78)Si_9B_(13) alloys by ab initio molecular dynamics simulation

摘要

The structure of the liquid and amorphous Fe_(78)Si_9B_(13) alloys is investigated by ab initio molecular dynamics simulation. The amorphous structure bears a strong resemblance to the liquid structure on both the atomic and electronic levels. Chemical short-range order is evidenced by higher Fe coordinating proportion than the nominal one around both Si and B atoms in both the liquid and amorphous states. The atomic distances and the local densities of states show that Fe-Si bonding is stronger than Fe-B bonding and Si and B tend to repulse each other.