ATOMIC DENSITY FIELD: THEORY AND MODELING

摘要

The Atomic Density Field theory is developed to model a spontaneous atomic rearrangement in the atomic resolution. The atomic density that is a solution of the obtained kinetic equation, describes a temporal evolution of the atomic configurations driven by the free energy relaxation. Examples of self-assembling of atoms in the formation of a 3D nanocrystal, and the 2D diffusionless transformation in the crystalline and amorphous states are considered. The modeling reveals a possible new heterogeneous mechanism of reconstructive phase transformations in the crystalline state.