Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies
Tschopp, M. A. and Horstemeyer, M. F. and Gao, F. and Sun, X. and Khaleel, M.
SCRIPTA MATERIALIA, 64, 908-911 (2011)
Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation of formation energies within the boundary is substantial, with the majority of sites having lower formation energies than in the bulk. Comparing the vacancy and self-interstitial atom binding energies for each site shows that there is an energetic driving force for interstitials to preferentially bind to grain boundary sites over vacancies. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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