A simulation study of quasicrystaline phases and structural cross-over in binary hard-sphere mixtures.

Abstract

Using NV T Monte Carlo simulations an attempt is made to discover a quasicrystaline phase in a binary mixture of hard spheres. This is done by finding and following the structural cross-over line calculated theoretically by Statt et al. . This line separates the (ηs,ηb)-plane into two areas where the pair correlation function has a wavelength on the order of the big and small particles’ size respectively. At this cross-over line there should be competing length scales in the system, which is common in quasicrys- tals. The pair correlation function is measured from simulations at different total- and relative packing fractions. The wavelength is measured for all of them, and an area in the (ηs,ηb)-plane where structural crossover occurs is extrapolated. Although no quasicrystals were found in any of the simulations, the data collected on the structural cross over could prove valuable in doing so in the future.