The Effect of Atomic Vacancies and Grain Boundaries on Mechanical Properties of GaN Nanowires

Molecular dynamics simulations are carried out to investigate the influences of various defects on mechanical properties of wurtzite GaN nanowires by adopting the empirical Stillinger-Weber potential. Different types of vacancies and grain boundaries are considered and the uniaxial loading condition is implemented along the 001 direction. It is found that surface defects have less impact on Young's moduli and critical stresses of GaN nanowires compared with random defects. The grain boundary normal to the axial direction of a nanowire would not significantly affect Young's moduli of nanowires. However, the inversion domain grain boundaries with and without wrong bonds would significantly lower Young's moduli of GaN nanowires. In addition, the inversion domain grain boundary affects the critical stress of GaN nanowires more than the grain boundary with interface normal to the axial direction of the nanowire.