Abstract
In this study, we investigated the deformation and fracture behaviors of silicon carbide (SiC), gallium nitride (GaN) and aluminum nitride (AlN) by first-principles calculations based on the density functional theory (DFT). Simulations of tensile tests were carried out for typical ideal crystal structures with various crystal orientations under multiaxial loading conditions, and the stress-strain relationships and the ideal strengths were obtained. Our results suggest that several types of fracture are possible according to the multiaxial loading condition; a fracture via bond breaking is likely to occur under uniaxial and multiaxial tensile conditions, while phase transition of crystal structure can be activated under a complex multiaxial deformation involving both tension and transverse compression.
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