Grain boundary junction disclinations in nanoparticles

Grain boundary junction (GBJ) disclinations are ubiquitous at the nanoscale in icosahedra and decahedra. These structural motifs consist of several tetrahedra sharing a twin grain boundary. According to the coincident site lattice (CSL) theory this twin grain boundary is referred to as Σ3<110>{111} grain boundary. In the present work, GBJ disclinations involving a low energy grain boundary Σ11<110>{113} are reported. Σ3−Σ3−Σ11 triple junction disclination is energetically preferred at the nanoscale as opposed to the ideal (without any misorientation mismatch) Σ3−Σ3−Σ9 triple junction. Molecular dynamics simulations are employed to study the disclinations in three dynamical processes key for nanoparticle synthesis − growth, coalescence, and solidification; across three metal systems Ag, Cu, and Pt which cover a range of stacking fault energies. Results indicate that Pt has a higher preference for disclinations while they are almost non-existent in Cu and to a lesser degree in Ag. Several types of disclinations have been identified and catalogued. Gaussian images (used as a proxy for simulating scanning transmission electron microscopy high angle annular dark field images) reveal that some of the disclinations induce artifacts which makes it non-trivial to identify them even when they are present in experimental particles. A key characteristic of the GBJ disclinations is the rapid change in misorientation angle around Σ11 grain boundary with distance away from the disclination. In this scenario, there is a need to reassess the methodology currently in use for identification of grain boundary type at the nanoscale.