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

Abstract

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.

Mass spectrometric study of low energy Cs+ ion‐induced sputtered fragmentation of PADC polymer

“…Polymers owing to their diverse properties have become the integral part of our daily life whether it is in medical devices, 1 consumables packaging, 2 construction, 3 electronics 4 or radiation science and technology 5 . Significant interest has been dedicated to understand the underlying science of the radiation interaction with polymers for their potential use as materials for radiation detection and protection 6 . PADC (poly allyl diglycol carbonate), commonly named as CR‐39 polymer, is one of the ideal organic polymers diversely used as solid‐state nuclear track detector 7 due to its low cost, low weight, robustness, transparency and easy fabrication of desired sample shapes 8 .…”

Insights into nanoparticle shape transformation by energetic ions

“…Depending on the NP size and the ion modeled, the widely used two-temperature model typically predicts initial NP temperatures in the range of 1500–3000 K 5 , 6 , 30 , 37 . However, the accuracy of this model is still a topic of ongoing research and discussion 38 . The occurrence of the elongation with broad range of initial NP temperatures used in MD simulations 9 , 28 , 39 indicates the robustness of the effect and certain insensitivity to the theoretical models used to implement the effect of SHI.…”