A Review of Recent Phase Transition Simulation Methods: Transition Path Search

Abstract

In this paper, we give a review of recent transition path search methods for nanoscale phase transition simulation A potential energy surface (PES) characterizes detailed information about phase transitions where the transition path is related to a minimum energy path on the PES. The minimum energy path connects reactant to product via saddle point(s) on the PES. Once the minimum energy path is generated, the activation energy required for transitions can be determined. Using transition state theory, one can estimate the rate constant of the transition. The rate constant is critical to accurately simulate the transition process with sampling algorithms such as kinetic Monte Carlo.