Transition pathways connecting crystals and...

Transition pathways connecting crystals and quasicrystals

Abstract

SignificanceDespite the fact that tremendous efforts have been made on the study of quasicrystals since their discovery in 1984, nucleation of quasicrystals—the emergence of a quasicrystal from a crystalline phase—still presents an unsolved problem. The difficulties lie in that quasicrystals and crystals are incommensurate structures in general, so there are no obvious epitaxial relations between them. We solved this problem by applying an efficient numerical method to Landau theory of phase transitions and obtained the accurate critical nuclei and transition pathways connecting crystalline and quasicrystalline phases. The proposed computational methodology not only reveals the mechanism of nucleation of quasicrystals, but also paves the way to investigate a wide range of physical problems undergoing the first-order phase transitions.