Temperature dependence of vacancy/self-interstitial recombination volumes in copper

JC Mwungeli and TY Liu and MJ Demkowicz, PHYSICAL REVIEW MATERIALS, 9, 023601 (2025).

DOI: 10.1103/PhysRevMaterials.9.023601

We use molecular dynamics to calculate rate coefficients for recombination of vacancies with self-interstitial atoms (SIAs) in Cu at temperatures from 300 to 700 K. From these results, we calculate vacancy/SIA recombination volumes and find that they decrease from around 290 ohm (where ohm is one atomic volume) at 300 K to 160 ohm at 500 K and above. By counting the number of distinct pathways by which a stable SIA may migrate to a site of spontaneous recombination with a nearby vacancy, we find a lower bound estimate of 168 ohm for the recombination volume. We furthermore rationalize its temperature dependence based on differences between the activation energies for recombination and SIA migration. Our work sheds light on the fundamental nature of the recombination volume and provides information that may be incorporated into multiscale models of radiation response in solids.

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