Multi-scale simulations of electron dynamics in materials under light-ion irradiation
Developing accurate models of material responses to intense radiation is crucial for creating radiation-resistant materials and precise materials manipulation at the atomic level, including in the excited electronic state. These models must account for rapid quantum interactions immediately post-irradiation, linking initial excited states to longer-term effects. My group’s work on describing such processes from first principles, with a particular focus on graphene, demonstrates that lattice temperature can significantly increase secondary electron emission compared to electronic heat. Our research points to very short emission pulses, offering tight temporal probing capabilities, and we explicitly simulate helium ion microscopy data. Additionally, we are generalizing our approach towards cost-effective computational modeling of electronic stopping as ions travel through materials. With little loss of accuracy, we train a machine learning model on high-fidelity quantum mechanical simulation data of electronic stopping. With this approach we aim for multi-scale ion beam modification modeling and show that the million-fold reduced computational cost allows for first-principles Bragg peak simulations.
