连接晶体和准晶的跃迁路径
Transition pathways connecting crystals and quasicrystals
摘要：
由于结构的不可逆性，从晶相到准晶的出现对计算物理提出了挑战。在这里，准晶的成核研究通过使用一个有效的计算方法应用到朗道自由能泛函。具体地说，过渡路径连接不同的局部极小值的Lifshitz-Petrich模型获得通过使用高指数鞍动力学。这些路径上的鞍点被确定为6次晶体和12次准晶的临界核。结果表明，晶相和准晶相之间的相变可以遵循两种可能的途径，分别对应于一阶段相变和两阶段相变，涉及亚稳态层状准晶状态。
英文摘要：
Due to structural incommensurability, the emergence of a quasicrystal from a crystalline phase represents a challenge to computational physics. Here the nucleation of quasicrystals is investigated by using an efficient computational method applied to a Landau free-energy functional. Specifically, transition pathways connecting different local minima of the Lifshitz-Petrich model are obtained by using the high-index saddle dynamics. Saddle points on these paths are identified as the critical nuclei of the 6-fold crystals and 12-fold quasicrystals. The results reveal that phase transitions between the crystalline and quasicrystalline phases could follow two possible pathways, corresponding to a one-stage phase transition and a two-stage phase transition involving a metastable lamellar quasicrystalline state, respectively.
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