Modeling of dynamics of crack in crystals by nonlinear energy localization

我们研究了由于原子间非线性相互作用势引起的晶体结构中的非线性局域振动（本征局域模式，ILM）的结构和动力学。我们考虑的是碳原子二维结构的石墨烯片上的ILM。结合分子动力学方法和牛顿-拉夫森方法，研究了石墨烯片的局部振动，并对其结构进行了研究。我们还研究了局部结构的稳定性。这一结果暗示了光离子干涉可以触发晶体原子尺度结构的变化，如碳-碳键的切割和重组。

We investigate structure and dynamics of nonlinear localized vibration (intrinsic localized mode, ILM) in crystal structure due to the nonlinear interaction potential between atoms. We consider ILM in graphene sheet which is two dimensional structure of carbon atoms. By combining molecular dynamics method and Newton-Raphson method, we search localized vibration in graphene sheet and investigate its structure. We also investigate stability of localized structure. These results imply possibility that ILM can be trigger of change of structure in atomic scale in crystal such as cutting and recombination of carbon-carbon bonds.