|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Phase Field Crystal Modeling of Grain Boundaries in Two-dimensional Binary Materials
||Doaa Taha, Simiso Mkhonta, Ken Elder, Zhi-Feng Huang
|On-Site Speaker (Planned)
A new phase field crystal model is developed to scrutinize the structural properties of binary two-dimensional materials with sublattice ordering. The model is parameterized to model hexagonal boron nitride (h-BN). We investigate the dislocation structures of both symmetric and asymmetric tilt grain boundaries and compute the grain boundary energies across the full range of misorientation angles, varying from zigzag to armchair boundaries and including the important case of inversion domains at 60-degree. At small angles the grain boundary energies are found to follow the Read-Shockley relation. Our results not only reproduce the types of dislocation cores observed in previous experiments and first-principles calculations such as penta-hepta (5|7) and square-octagon (4|8) pairs, but also predict some new defect structures for various grain boundary misorientations, particularly for the inversion domains which are of current interest in the study of 2D binary materials.
||Definite: None Selected