On the Combination of Methods of Temperature-Accelerated Dynamics and Hyperdynamics

详细

An approach for the combined application of the hyperdynamics and the temperature-accelerated dynamics methods within the framework of a single method is presented. The combined method is used for the atomic simulation of elementary mass transfer events during thermal diffusion in the bulk of a two-dimensional deformed crystal containing a vacancy. The simulation results are compared with the results obtained for the same atomic system using classical molecular dynamics.