Study on the structural relationship between the liquid and amorphous Fe78Si9B13 alloys by ab initio molecular dynamics simulation

The structure of the liquid and amorphous Fe78Si9B13 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. (C) 2007 American Institute of Physics.