Physics – Condensed Matter – Mesoscale and Nanoscale Physics
Scientific paper
2010-12-14
Physics
Condensed Matter
Mesoscale and Nanoscale Physics
4 pages, 4 figures
Scientific paper
Molecular dynamics simulations of 50 Fe grain boundaries were used to understand their interaction with vacancies and self-interstitial atoms at all atomic positions within 20 Angstroms of the boundary, which is important for designing radiation-resistant polycrystalline materials. Site-to-site variation within the boundary of both vacancy and self-interstitial formation energies 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. Furthermore, these results provide a valuable dataset for quantifying uncertainty bounds for various grain boundary types at the nanoscale, which can be propagated to higher scale simulations of microstructure evolution.
Gao Fei
Horstemeyer Mark F.
Khaleel M.
Sun Xiaosong
Tschopp M. A.
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