Multiscale simulations of electron and ion dynamics in self-irradiated silicon

CW Lee and JA Stewart and R Dingreville and SM Foiles and A Schleife, PHYSICAL REVIEW B, 102, 024107 (2020).

DOI: 10.1103/PhysRevB.102.024107

The interaction of energetic ions with the electronic and ionic system of target materials is an interesting but challenging multiscale problem, and understanding of the early stages after impact of heavy, initially charged ions is particularly poor. At the same time, energy deposition during these early stages determines later formation of damage cascades. We address the multiscale character by combining real- time time-dependent density functional theory for electron dynamics with molecular dynamics simulations of damage cascades. Our first-principles simulations prove that core electrons affect electronic stopping and have an unexpected influence on the charge state of the projectile. We show that this effect is absent for light projectiles, but dominates the stopping physics for heavy projectiles. By parametrizing an inelastic energy loss friction term in the molecular dynamics simulations using our first-principles results, we also show a qualitative influence of electronic stopping physics on radiation-damage cascades.

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