Calculating activation energies in diffusion processes using a Monte Carlo approach in a grid environment

Abstract

A Monte Carlo based method due to Mishin [1] for obtaining activation energies for ionic transport processes has been implemented for empirical-potential models and used in conjunction with Condor and Globus tools. Results are shown for Na+ migrating in quartz, and O2- vacancy hopping in CaTiO3. We also describe the extensions at the Condor/Globus interface we found necessary to implement in order to facilitate transparent file transfer with Condor-G job submission. © Springer-Verlag Berlin Heidelberg 2004.