Heavy ion ranges from first-principles electron dynamics

Abstract

The effects of incident energetic particles, and the modification of materials under irradiation, are governed by the mechanisms of energy losses of ions in matter. The complex processes affecting projectiles spanning many orders of magnitude in energy depend on both ion and electron interactions. Developing multi-scale modeling methods that correctly capture the relevant processes is crucial for predicting radiation effects in diverse conditions. In this work, we obtain channeling ion ranges for tungsten, a prototypical heavy ion, by explicitly simulating ion trajectories with a method that takes into account both the nuclear and the electronic stopping power. The electronic stopping power of self-ion irradiated tungsten is obtained from first-principles timedependent density functional theory (TDDFT). Although the TDDFT calculations predict a lower stopping power than SRIM by a factor of three, our result shows very good agreement in a direct comparison with ion range experiments. These results demonstrate the validity of the TDDFT method for determining electronic energy losses of heavy projectiles, and in turn its viability for the study of radiation damage.npj Computational Materials (2019) 5:43 ; https://doi.

Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water

“…There are serious ambiguities when these formulas are used to model a real material. For example, during the irradiation process, the charge state of the projectile changes continuously, while the local electronic structure of the target along the path of the projectile also evolves in time 30,40,41 . The band structure of the target 42,43 as well as electron-phonon coupling at low velocities 44 can also contribute to the stopping of ions.…”

Experimental electronic stopping cross section of transition metals for light ions: Systematics around the stopping maximum

“…At sufficiently low energies (v < v F ), the stopping process can be finally described as the interaction with a free-electron gas (FEG) [12,13]. At these intermediate and low ion energies, a series of recent experimental and theoretical studies aim on improving our understanding of the ion-solid interaction [14][15][16], as well as on exploring complex nonequilibrium solid-state physics [17][18][19].…”

Directional dependency of electronic stopping in nickel, projectile’s excited charge state and momentum transfer

“…Extensive experimental work on stopping of light ions on different targets at a wide range of energies has been performed over the years [21][22][23][24][25][26][27][28] (and references therein), obtaining a reasonably complete picture of the average behavior of electronic stopping power in a diversity of materials. Although there are numerous research works on stopping of ions at higher energies, there are little available data on intermediate and low energies regimes and the probing of the effects of crystalline structure of the target materials [29,30].…”