Multiscale Modelling of the Ageing Kinetics of a 2D Deposit

Abstract:

We compare three models of 2D precipitation kinetics that give access to different time-space scales. Kinetic Monte Carlo simulations (KMC), cluster dynamics (CD) and nucleation-growth-coalescence model (NGCM), based on a same atomic model, lead to an excellent agreement as long as the interfacial free energy is evaluated accurately and the interaction between diffusion fields is taken into account in the CD. The NGCM model noticeably improves the previous approaches of the same kind by using a constrained-equilibrium hypothesis to describe the solid solution. Moreover, in the coalescence regime, we show that CD leads to cluster distributions that are wider and more symmetric than the LSW distribution due to the probabilistic feature of the growth law of a cluster, that makes it differ from the purely deterministic NGCM approach.

• Periodical: Solid State Phenomena (Volumes 172-174)
• Pages: 664-669
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.172-174.664
• Online since: June 2011
• Authors: Fabienne Berthier, Emile Maras, Isabelle Braems, Bernard Legrand
• Keywords: Classical Nucleation Theory, Cluster Dynamics, Coarsening, Growth, Kinetic Monte-Carlo Simulation, Nucleation, Ostwald Ripening, Precipitation

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