Ab initio informed electronic stopping models for light ion propagation in metals

Abstract

Understanding ion-matter interactions at the atomistic level is key to advancing materials for the semiconductor industry, space systems, and nuclear fusion technologies. However, most atomistic frameworks still rely on simplified descriptions of how ions transfer energy to the electronic subsystem, overlooking the sensitivity of this process to the actual ion path. Existing electron-ion interaction models, such as the tensorial unified two-temperature model, were developed to study self-irradiation scenarios, but their suitability for light-ion irradiation remains unexplored. Here, we propose that for light projectiles, stepping back from the tensorial formulation toward a simpler, local model of electronic stopping provides a more efficient and physically transparent trajectory-dependent description. We parameterize and validate both models for hydrogen and helium in tungsten using ab initio electronic stopping data and large-scale ion range simulations, benchmarked against existing experimental data. This provides a consistent framework for including nonadiabatic electronic stopping in atomistic simulations of light-ion energy dissipation.