Self-Assembly of Monatomic Complex Crystals and Quasicrystals with a Double-Well Interaction Potential

Abstract

For the study of crystal formation and dynamics we introduce a simple two-dimensional monatomic model system with a parametrized interaction potential. We find in molecular dynamics simulations that a surprising variety of crystals, a decagonal and a dodecagonal quasicrystal are self-assembled. In the case of the quasicrystals the particles reorder by phason flips at elevated temperatures. During annealing the entropically stabilized decagonal quasicrystal undergoes a reversible phase transition at 65% of the melting temperature into an approximant, which is monitored by the rotation of the de Bruijn surface in hyperspace.