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

Mwungeli, John C.; Liu, Tung Yan; Demkowicz, Michael J.

doi:10.1103/physrevmaterials.9.023601

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

Journal Article · 11 February 2025 · Physical Review Materials

DOI: https://doi.org/10.1103/physrevmaterials.9.023601 · OSTI ID:2513909

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Texas A&M University, College Station, TX (United States); Texas A&M University
Texas A&M University, College Station, TX (United States); Johns Hopkins University, Baltimore, MD (United States)
Texas A&M University, College Station, TX (United States)

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 (where is one atomic volume) at 300 K to 160 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 for the recombination volume. We furthermore rationalize its temperature dependence based on differences between the activation energies for recombination and SIA migration. Furthermore, 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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Research Organization:: Texas A&M University, College Station, TX (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0003857; SC0018892

OSTI ID:: 2513909

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 2 Vol. 9; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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