arXiv subjects

Evgeniia Ponomareva

Publications and source records attributed to Evgeniia Ponomareva.

3 recordsLinked to original sources

arXiv2026

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

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.

cond-mat.mtrl-sci↗

arXiv2025

Trajectory-Dependent Electronic Energy Losses in Ion Range Simulations

The energy losses of energetic ions in materials depend on both nuclear and electronic interactions. In channeling geometries, the stopping effect of these interactions can be highly reduced, resulting in deeper ion penetration. Comprehensive, trajectory-dependent models for ion-material interactions are therefore crucial for the accurate prediction of ion range profiles. We present the implementation of a recent electron density-dependent energy-loss model in the efficient molecular dynamics-based MDRANGE code. The model captures \textit{ab initio} electron dynamics using a parametrized ion energy loss function, based on calculations for explicit trajectories using real-time time-dependent density functional theory. We demonstrate the efficient simulation of trajectory-dependent ion range profiles with this comprehensive model for electronic energy losses. Our results indicate that accurate trajectory-dependent ion range profiles can be simulated using well-fitted parametrizations of this model. This method offers a unique tool for validation of the fitted energy-loss functions using energetic ion ranges, which can be measured experimentally but are beyond the capability of full MD simulations due to the computational expense.

cond-mat.mtrl-sci↗

arXiv2024

Local electronic excitations by slow light ions in tungsten

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 analyse the pseudopotential and the trajectory dependence of computed electronic energy losses. It is demonstrated that the role of including inner-shell 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.

cond-mat.mtrl-sci↗