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Molecular dynamics simulations of 50 Fe grain boundaries were used tounderstand their interaction with vacancies and self-interstitial atoms at allatomic positions within 20 Angstroms of the boundary, which is important fordesigning radiation-resistant polycrystalline materials. Site-to-site variationwithin the boundary of both vacancy and self-interstitial formation energies issubstantial, with the majority of sites having lower formation energies than inthe bulk. Comparing the vacancy and self-interstitial atom binding energies foreach site shows that there is an energetic driving force for interstitials topreferentially bind to grain boundary sites over vacancies. Furthermore, theseresults provide a valuable dataset for quantifying uncertainty bounds forvarious grain boundary types at the nanoscale, which can be propagated tohigher scale simulations of microstructure evolution.

Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies