Molecular dynamics simulations were used to investigate diffusion processes in liquid-metal alloys having 3 different concentrations. Self-correlation and distinct velocity correlation functions, together with the corresponding diffusion coefficients, were calculated and analyzed in order to study phase-separation. It was found that K7Na3 and K5Na5 alloys exhibited significant dynamic cross-correlations, thus indicating a demixing behavior, whereas Na8K2 was an almost ideal mixture. The results agreed well with experimental observations of a tendency towards phase separation in liquid Na-K alloys.

A Molecular Dynamics Study of the Diffusion Processes in Liquid Na-K Alloys. A.Baumketner, J.Chushak: Journal of Physics - Condensed Matter, 1999, 11[6], 1397-408