Atomic scale simulation of extended defects: Monte Carlo approach

This paper reports a Monte Carlo calculation of the bimolecular reaction of arsenic precipitation. ils the accuracy of the numerical solution for the coupled rate equations strongly depends on the size of grid spacing, it is necessary to choose adequate number of rate equations in order to understan d the behavior of the extended defects. Therefore, we developed a general k inetic Monte Carlo model for the extended defects, which explicitly takes t he time evolution of the size density of the extended defects into account. The Monte Carlo calculation exhibits a quantitative agreement with the exp erimental data for deactivation, and successfully reproduces the rapid deac tivation at the beginning phase followed by slow deactivation in the subseq uent steps.