Dissemin is shutting down on January 1st, 2025

Published in

Elsevier, Progress in Materials Science, 2-3(52), p. 319-332

DOI: 10.1016/j.pmatsci.2006.10.005

Links

Tools

Export citation

Search in Google Scholar

Lanczos and Recursion Techniques for Multiscale Kinetic Monte Carlo Simulations

Journal article published in 2007 by D. Mason, R. E; Mason D. R; Sutton A. P. Rudd ORCID, A. Sutton
This paper is available in a repository.
This paper is available in a repository.

Full text: Download

Green circle
Preprint: archiving allowed
Red circle
Postprint: archiving forbidden
Red circle
Published version: archiving forbidden
Data provided by SHERPA/RoMEO

Abstract

We review an approach to the simulation of the class of microstructural and morphological evolution involving both relatively short-ranged chemical and interfacial interactions and long-ranged elastic interactions. The calculation of the anharmonic elastic energy is facilitated with Lanczos recursion. The elastic energy changes affect the rate of vacancy hopping, and hence the rate of microstructural evolution due to vacancy mediated diffusion. The elastically informed hopping rates are used to construct the event catalog for kinetic Monte Carlo simulation. The simulation is accelerated using a second order residence time algorithm. The effect of elasticity on the microstructural development has been assessed. This article is related to a talk given in honor of David Pettifor at the DGP60 Workshop in Oxford.