Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies
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 °A 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.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1012290
- Report Number(s):
- PNNL-SA-76860; SCMAF7; AF5831060; TRN: US1102215
- Journal Information:
- Scripta Materialia, 6(9):908-911, Vol. 64, Issue 9; ISSN 1359-6462
- Country of Publication:
- United States
- Language:
- English
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