Local electronic excitations induced by low-velocity light ion stopping in tungsten

Evgeniia Ponomareva, Eduardo Pitthan, Radek Holeňák, Jila Shams-Latifi, Glen Pádraig Kiely, Daniel Primetzhofer, Andrea E. Sand

Tutkimustuotos: LehtiartikkeliArticleScientificvertaisarvioitu

40 Lataukset (Pure)


Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds promise, its combined use with experimental measurements paves the way for obtaining reliable data. In this paper, we present a collaborative study using real-time time-dependent density functional theory and experimental methods to determine the electronic stopping power of hydrogen and helium ions in tungsten, a primary candidate material for future nuclear fusion devices. While calculated stopping powers in hyperchanneling trajectories are significantly lower than the experimental data, off-center and random geometries demonstrate a better agreement. We show that the deviation from velocity proportionality for both projectiles traversing the hyperchanneling directions can be explained through the existence of a threshold velocity leading to the activation of semicore states. Additionally, we analyze the pseudopotential and the trajectory dependence of computed electronic energy losses. It is demonstrated that the role of including semicore electrons varies depending on the velocity range. While these states play a crucial role at high projectile velocities by introducing additional dissipation channels, their impact diminishes in the low-velocity range. Finally, we introduce a simple expression that links electronic energy losses in different trajectories to local electron density, and we show that utilizing this formula allows for quite accurate predictions of stopping powers around the Bragg peak.

JulkaisuPhysical Review B
DOI - pysyväislinkit
TilaJulkaistu - 15 huhtik. 2024
OKM-julkaisutyyppiA1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä


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