Quantitative assessment of grain boundary effects on irradiation resistance in copper via atomistic simulations

J Huang and T Gu and DK Chen, PHYSICS LETTERS A, 558, 130900 (2025).

DOI: 10.1016/j.physleta.2025.130900

We investigate the role of grain boundary (GB) properties in mitigating irradiation-induced damage in pure Cu using molecular dynamics simulations. By analyzing cascade collisions and defect evolution, we demonstrate that GBs act as efficient sinks for point defects, with absorption rates strongly dependent on GB energy and interaction width. Higher-energy GBs exhibit superior defect absorption due to a thermodynamic driving force arising from reduced defect formation energies near GBs. Interstitials are absorbed preferentially over vacancies, attributed to their larger formation energy differences and wider interaction zones. A quantitative model is developed to predict defect absorption rates as a function of GB energy, interaction width, and temperature, providing a framework for designing radiation-resistant materials. These findings highlight the potential for tailoring GB properties to optimize defect absorption, with implications for applications in nuclear reactors and space environments.

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