Kinetics of Precipitation: Comparison between Monte Carlo Simulations, Cluster Dynamics and the Classical Laws

Abstract

We test the main approximations of the classical laws for nucleation, growth and coarsening by comparison with atomistic simulations of the kinetics of precipitation. We investigate the kinetics of phase separation in dilute A-B solid solutions by precipitation of B atoms in the Arich matrix. Classically, the kinetics is represented by the time evolution of the total number of particles and their mean radius. In this work, the kinetics is predicted by three types of models: (a) an Atomic-scale Kinetic Monte Carlo (AKMC) model based on a vacancy diffusion mechanism, (b) a Cluster Dynamics model, and (c) the MultiPreci model, based on the coupling of the classical laws of nucleation, growth and coarsening. Cluster Dynamics and the Multipreci model have been parameterized such that the thermodynamic and kinetic parameters (solubility, diffusion coefficient, interface energy) be identical to that of the AKMC. Under these conditions we find that the classical laws are in good agreement with the atomistic simulations as long as the thermodynamics of the solid solution remains strictly regular. As expected, Cluster Dynamics compares better with the atomistic simulations, especially if a precise description of the energetics of the smallest clusters is applied.