Dynamics of Radiation Damage

TLDR

The study uses computational modeling of copper to investigate radiation damage events up to 400 eV. The simulations reveal that knock‑on atoms form interstitial–vacancy defects with displacement thresholds of ~25 eV (〈100〉), 25–30 eV (〈110〉), and ~85 eV (〈111〉), that collision chains focus at low energies and defocus at higher energies, transport matter and energy, and produce distant interstitials; additional observations include localized vibrational modes, ring annealing, displacement spikes, numerous replacements, split interstitials, unstable crowdions, and orientation‑dependent stability of Frenkel pairs.

Abstract

Radiation damage events at low and moderate energies (up to 400 ev) are studied by machine calculations in a model representing copper. Orbits of knock-on atoms are found and the resulting damaged configurations are observed to consist of interstitials and vacancies. Thresholds for producing permanently displaced atoms (i.e., interstitials) are about 25 ev in the $〈100〉$ direction, 25 to 30 ev in the $〈110〉$ direction, and around 85 ev in the $〈111〉$ direction. Collision chains in the $〈100〉$ and $〈110〉$ directions are prominent; at low energies the chains focus, at higher energies they defocus. Above threshold, the chains transport matter, as well as energy, and produce an interstitial at a distance. The range of $〈110〉$ chains has been studied in detail. Localized vibrational modes associated with interstitials, agitations qualitatively like thermal spikes, ring annealing processes, and a higher energy process somewhat like a displacement spike have been observed. Replacements have been found to be very numerous.The configurations of various static defects have also been studied in this model. The interstitial is found to reside in a "split" configuration, sharing a lattice site with another atom. The crowdion is found not to be stable, and Frenkel pairs are stable only beyond minimum separations, which are found to be very much dependent on orientation.