Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials

Medvedev N. Volkov A.E. Rymzhanov R. Akhmetov F. Gorbunov S. Voronkov R. Babaev P.
14 March 2023 American Institute of Physics Inc.

Journal of Applied Physics
2023 #133 Issue 10

Since a few breakthroughs in the fundamental understanding of the effects of swift heavy ions (SHIs) decelerating in the electronic stopping regime in the matter have been achieved in the last decade, it motivated us to review the state-of-the-art approaches in the modeling of SHI effects. The SHI track kinetics occurs via several well-separated stages and spans many orders of magnitude in time: from attoseconds in ion-impact ionization depositing an extreme amount of energy in a target to femtoseconds of electron transport and hole cascades, to picoseconds of lattice excitation and response, to nanoseconds of atomic relaxation, and even longer times of the final macroscopic reaction. Each stage requires its own approaches for quantitative description. We discuss that understanding the links between the stages makes it possible to describe the entire track kinetics within a hybrid multiscale model without fitting procedures. The review focuses on the underlying physical mechanisms of each process, the dominant effects they produce, and the limitations of the existing approaches, as well as various numerical techniques implementing these models. It provides an overview of the ab initio-based modeling of the evolution of the electronic properties, Monte Carlo simulations of nonequilibrium electronic transport, molecular dynamics modeling of atomic reaction including phase transformations and damage on the surface and in the bulk, kinetic Mote Carlo of atomic defect kinetics, and finite-difference methods of track interaction with chemical solvents describing etching kinetics. We outline the modern methods that couple these approaches into multiscale and combined multidisciplinary models and point to their bottlenecks, strengths, and weaknesses. The analysis is accompanied by examples of important results, improving the understanding of track formation in various materials. Summarizing the most recent advances in the field of the track formation process, the review delivers a comprehensive picture and detailed understanding of the phenomenon. Important future directions of research and model development are also outlined.

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Institute of Physics, Czech Academy of Sciences, Na Slovance 1999/2, Prague 8, 182 21 , Czech Republic
Institute of Plasma Physics, Czech Academy of Sciences, Za Slovankou 3, Prague 8, 182 00 , Czech Republic
P. N. Lebedev Physical Institute, Russian Academy of Sciences, Leninskij pr., 53, Moscow, 119991 , Russian Federation
National Research Centre, Kurchatov Institute, Kurchatov Sq. 1, Moscow, 123182 , Russian Federation
Joint Institute for Nuclear Research, Joliot-Curie 6, Moscow Region, Dubna, 141980, Russian Federation
Institute of Nuclear Physics, Ibragimov St. 1, Almaty, 050032 , Kazakhstan
Industrial Focus Group XUV Optics, MESA+Institute for Nanotechnology, University of Twente, Drienerlolaan 5, Enschede, 7522 NB , Netherlands

Institute of Physics
Institute of Plasma Physics
P. N. Lebedev Physical Institute
National Research Centre
Joint Institute for Nuclear Research
Institute of Nuclear Physics
Industrial Focus Group XUV Optics

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