Tilt grain boundaries in WS₂ from low to high misorientation angles.

ABSTRACT: Grain boundaries (GBs) with low misorientation angles are interfacing lines connecting sparsely distributed dislocation cores, but high-angle GBs could have amorphous atomic arrangements with merged dislocations. Tilt GBs in two-dimensional materials frequently emerge in large-scale specimen production. In graphene, a critical value for differentiating low and high angles is quite big because of its flexibility. However, understanding transition-metal-dichalcogenide GBs meets additional complexities regarding the three-atom thickness and the rigid polar bonds. We construct a series of energetic favorable WS₂ GB models using coincident-site-lattice theory with periodic-boundary conditions. The atomistic structures of four low-energy dislocation cores are identified, consistent wi

SUBMITTER: Ke D 

PROVIDER: S-EPMC10153475 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature