Structural, bonding, and dynamical properties of liquid Fe-Si alloys: An ab initio molecular-dynamics simulation

Molten Fe-Si alloys have been investigated with an ab initio molecular-dynamics technique at 18230.3em0exK. Our calculated results are in good agreement with experimental results. Analysis of the static structure shows that the structure of liquid Fe-Si alloys can be divided into four subintervals separated by the compounds Fe0.75Si0.25, Fe0.50Si0.50, and Fe0.285Si0.715. The calculated electronic density of states for liquid Fe-Si alloys indicates that the Fe-Si bonds are due to the hybridization of Fe $(3d)$ and Si $(3p)$, and there are Si-Si bonds in molten Fe-Si alloys as Si content beyond 700.3em0exat.0.2em0ex%. The changes of Fe and Si diffusion coefficients with increasing Si content have the same characters as in static structure