Visualization of crystallization mechanism by dimensional reduction of multi-dimensional order parameters

Abstract

  This paper reviews a recent study on the melt crystallization mechanism analyzed with a method of dimensional reduction for high-dimensional data representing distribution functions, which are obtained by a molecular dynamics simulation for crystallization of a Lennard-Jones melt. Owing to this method, the nucleation of a crystal with a distorted structure and the reconstruction of the distorted crystal to a crystal with a more energetically stable structure, which can hardly be recognized by visual inspection of the structure and distribution functions, are visually confirmed. This method can also evaluate the time evolution of local structural order distribution in the melt during crystallization.