Experiments have yielded various reports on the deformation behavior of Vertically Aligned Carbon Nanotube bundles under compression. However, a decisive conclusion is still to be explored as various factors influence bundles' deformation behavior. In this study, we employed Molecular Dynamics simulations to investigate the influence of waviness, temperature, and bundle size on the buckling behavior of the bundle under axial compression. It was established that the waviness induced along the structure of the bundles can significantly reduce the collective load-carrying capacity of the bundle, regardless of its size. Furthermore, It was observed that there was a directly proportional relationship between the load-carrying capacity of the bundle and the waviness ratio of the nanotubes, as the increased waviness along the structure diminished the total buckling stress of the VACNT bundle. In addition, the effect of atmospheric temperature on the buckling behavior of the carbon nanotube bundles was investigated. The results suggest that the elevation of the surrounding temperatures leads to an increase in kinetic energy within the bundle. Thus, the pattern and rate at which buckling propagates along the VACNT structure are accelerated. Specifically, higher temperatures were shown to induce less predictable buckling patterns, which emphasizes the significant influence of ambient conditions on the mechanical behavior of VACNT bundles.