Abstract
Grain boundary (GB) can serve as an efficient sink for radiation-induced defects, and therefore nanocrystalline materials containing a large fraction of grain boundaries have been shown to have improved radiation resistance compared with their polycrystalline counterparts. However, the mechanical properties of grain boundaries containing radiation-induced defects such as interstitials and vacancies are not well understood. In this study, we carried out molecular dynamics simulations with embedded-atom method (EAM) potential to investigate the interaction of Σ5(210)/[001] symmetric tilt GB in Cu with various amounts of self-interstitial atoms. The mechanical properties of the grain boundary were evaluated using a bicrystal model by applying shear deformation and uniaxial tension. Simulation results showed that GB migration and GB sliding were observed under shear deformation depending on the number of interstitial atoms that segregated on the boundary plane. Under uniaxial tension, the grain boundary became a weak place after absorbing self-interstitial atoms where dislocations and cracks were prone to nucleate.
Highlights
Materials under radiation of high-energy particles and severe plastic deformation will develop point defects or defect clusters, which may subsequently evolve into microstructural flaws, such as voids, stacking fault tetrahedra, dislocation loops, or solute segregation [1,2,3,4,5,6]
We focused on studying the interaction between the grain boundary and self-interstitial atoms (SIAs) by using molecular dynamics (MD) simulations
The result agrees with the previous MD simulations that were carried out on single crystal structures where SIAs tend to cluster under cascade damage conditions [44, 45]
Summary
Materials under radiation of high-energy particles and severe plastic deformation will develop point defects or defect clusters, which may subsequently evolve into microstructural flaws, such as voids, stacking fault tetrahedra, dislocation loops, or solute segregation [1,2,3,4,5,6]. These defects and flaws deteriorate the physical properties of materials and cause direct structural failure [7]. The efficient trapping of radiation-induced defects by the grain boundary contributes to the enhanced radiation resistance of nanocrystalline materials
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