The migration behaviour of different grain boundaries with misorientations close to the Σ3
CSL orientation relationship in high purity Al bicrystals under the capillary driving force and …

Synthetic driving force molecular dynamics simulations were performed to examine anti-
thermal mobility in the incoherent Σ3 [111] 60°{11 8 5} grain boundary in a model FCC …

With twin grain boundaries playing an important role in numerous materials, it is important to
understand their behavior across the full range of possible boundary plane orientations. This …

One of the biggest challenges in developing truly bottom-up models for the performance of
polycrystalline materials is the lack of robust quantitative structure–property relationships for …

Interfacial energies play a crucial role in the evolution of polycrystalline microstructures both
in structural and functional materials. From a crystallographic perspective, the energy …

Sampling minimum energy grain boundary (GB) structures in the five-dimensional
crystallographic phase space can provide much-needed insight into how GB crystallography …

Synthetic driving force molecular dynamics simulations were utilized to survey grain
boundary mobility in three classes of incoherent Σ3 twin boundaries:< 112>,< 110>, and< …

Atomic simulation of coincidence-site lattice (CSL) grain boundaries (GBs) and interfaces is
of importance for understanding GBs in polycrystalline materials and for making functional …

Resolving the mechanisms associated with grain boundary migration is a difficult task. This
work is focused on detailing techniques to utilize atomistic simulations to better understand …

This study outlines procedures to make 2D supercells, of arbitrary crystals and orientations,
with a given size and are almost commensurate with rectanglar, square, or hexagonal …