Concurrent Multiscale Kinetic Monte Carlo-Continuum Models for the Evolution of Solids via Diffusion

Simon P.A. Gill; Paul E. Spencer

doi:10.4028/www.scientific.net/SSP.129.19

Paper Titles

Committees

Preface

Bridging Different Length and Time Scales in Diffusion Problems Using a Lattice Monte Carlo Method
p.1

Electro-Mechano-Chemistry; Transport Problem in Four Time Scales
p.11

Concurrent Multiscale Kinetic Monte Carlo-Continuum Models for the Evolution of Solids via Diffusion
p.19

Comparison of the Strain Distribution Obtained from Multi Scale and Conventional Approaches to Modelling Extrusion
p.25

Energetic Landscapes and Diffusion Properties in FeCu Alloys
p.31

Multi-Lattice Kinetic Monte Carlo Simulation of Interface Controlled Solid-State Transformations
p.41

Cluster Dynamics Modeling of Materials: Advantages and Limitations
p.51

HomeSolid State PhenomenaSolid State Phenomena Vol. 129Concurrent Multiscale Kinetic Monte...

Concurrent Multiscale Kinetic Monte Carlo-Continuum Models for the Evolution of Solids via Diffusion

Abstract:

A kinetic Monte Carlo (KMC) model for surface diffusion on a 2D lattice is proposed. An equivalent continuum cellular automaton (CA) model is derived from this. These models are shown to produce similar results at high temperatures. A hybrid KMC-CA model is derived which consistently allows material to transfer between a deterministic CA model and a stochastic KMC model concurrently embedded within it. The quality of the model is demonstrated by simulating the flattening of a sinusoidal surface profile and the evolution of an elliptical body into a circular one.