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

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 Na0.3K0.7 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. (C) 1999 Elsevier Science B.V. All rights reserved.