Correction for finite-size effects in molecular dynamics simulation of liquid alloys

Abstract

A method for finite-size correction in calculation of the partial pair distribution functions, g ij ( r), and static structure factors, S ij ( q), of binary liquids from molecular dynamics simulation data is proposed and applied to a liquid metallic alloy Na 0.3K 0.7. The simulations were performed for two system sizes with N=864 and N=2048 particles. A good agreement between the calculated g ij N ( r) and S ij ( q) from different molecular dynamics (MD) simulation runs is found.