Rutherford Scattering Model Implemented in Molecular Dynamics Simulations for Electron Irradiation Effects

Knowing the electron irradiation effect is critical in understanding the behavior of materials under the examination of transmission electron microscopy (TEM). Elastic collision described by the Rutherford scattering model is introduced into molecular dynamics (MD) simulations to account for the interaction between incident electron and target atom. The dynamic nature, such as heating and sputtering, can be easily captured by MD methods with proper potentials. This method was employed to simulate both the coalescence of metal clusters and the defect generation in graphene under electron irradiation. It succeeds to capture the dynamic behaviors as observed by TEM. Our implementation of the new model provides the method for quantitative calculation instead of qualitative observation.