Microscopic Rate Constants of Crystal Growth from Molecular Dynamic Simulations Combined with Metadynamics

摘要: Atomistic simulation of crystal growth can be decomposed into two steps: the determination microscopic rate constants and a mesoscopic kinetic Monte Carlo simulation. We proposed method to determine growth. performed classical molecular dynamics on equilibrium liquid/crystal interface argon. Metadynamics was used explore free energy surface A crystalline atom selected at interface, it displaced liquid phase by adding repulsive Gaussian potentials. The activation this process calculated as maximal potential density different interfacial structures using transition state theory. In order mimic real crystallization, we applied temperature difference in calculations opposite constants, they were novelty our technique is that for slow crystallization processes, while simple following trajectories only fast reactions. Our possibility elementary seems necessary long-time goal computer-aided design.