Calculating Activation Energies in Diffusion Processes Using a Monte Carlo Approach in a Grid Environment
نویسندگان
چکیده
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 O 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.
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