TY - JOUR
T1 - Frontiers, challenges, and solutions in modeling of swift heavy ion effects in materials
AU - Medvedev, N.
AU - Volkov, A.E.
AU - Rymzhanov, R.
AU - Akhmetov, F.
AU - Gorbunov, S.
AU - Voronkov, R.
AU - Babaev, Pavel
N1 - Funding Information:
We are indebted to many colleagues for their helpful discussions throughout the years of collaboration on various aspects of science relevant to swift heavy ion irradiation. N.M. gratefully acknowledges the financial support from the Czech Ministry of Education, Youth and Sports (Grant Nos. LTT17015 and EF16_013/0001552). This work benefited from networking activities carried out within the EU-funded COST Action CA17126 (TUMIEE) and represents a contribution to it. A.E.V., S.G., R.V., and P.B. acknowledge the support from the Russian Science Foundation (Grant No. 22-22-00676, https://rscf.ru/en/project/22-22-00676/ ).
Publisher Copyright:
© 2023 Author(s).
PY - 2023/3/14
Y1 - 2023/3/14
N2 - 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.
AB - 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.
U2 - 10.1063/5.0128774
DO - 10.1063/5.0128774
M3 - Review article
SN - 0021-8979
VL - 133
JO - Journal of Applied Physics
JF - Journal of Applied Physics
IS - 10
M1 - 100701
ER -