The production and evolution of radiation damage constitute a complex, multiscale process involving a wide range of physical mechanisms. Since electronic stopping represents the primary channel for energy dissipation by high-energy ions, it can be reasonably inferred that electrons play a significant role in high-energy irradiation damage cascades. This fundamental perspective, however, has largely overlooked the role of electronic effects in the regime of low-energy radiation damage. Moreover, the scarcity of reliable electronic stopping data for low-energy ions further hinders the investigation of electronic effects in low-energy radiation damage. This research combines real-time time-dependent density functional theory for electron dynamics with molecular dynamics simulations of collision cascades to examine the multiscale characteristics of irradiation damage. The basic molecular dynamics model, along with its extensions, the electronic energy loss model and the two-temperature model, are employed to explore the roles of electronic stopping and electron-phonon coupling during the collision cascade and in the resulting defects surviving. We show the respective roles of electronic stopping and electron-phonon coupling in shaping the defects produced by low-energy irradiation damage.

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• Electron-phonon coupling
• Electronic excitation & ionization
• Ion impact & scattering
• Radiation damage
• Multiple time scale dynamics
• Molecular dynamics
• Time-dependent DFT