The failure modes of ZnO nanowires (NWs) with hexagonal cross section subjected to a uniaxial load are systematically investigated by using molecular dynamics (MD) simulations and two theoretical models considering the surface effect. Our results show that two different failure modes of the phase transition and buckling are triggered when the NWs are under uniaxial compression along the [0001] direction, in which the transformation between the two modes is related to the slenderness ratios of the NWs. Such slenderness-ratio-dependent mode transformation is mainly attributed to the competition between the critical stresses of phase transition and buckling. The Euler and Timoshenko models considering surface effect are further proposed to derive the critical slenderness for such mode transformation. The obtained analytical threshold values agree well with those of present MD simulations. Our results should be of great help for shedding some light on the design and application of functional devices based on ZnO NWs.
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