Dislocation Reactions in a Crystal of Soft Particles in the Form of a Transversely Compressed Bundle of Carbon Nanotubes

Properties of defects in crystals composed of soft particles, such as colloids, differ markedly from those in metals. In this work, dislocation reactions in a bundle of carbon nanotubes (CNTs) are investigated using relaxational molecular dynamics. The problem is reduced to a two-dimensional model, where the strain state of the CNT bundle is fully determined by the cross-sectional shapes of the nanotubes arranged in a close-packed triangular lattice. A pair of edge dislocations with opposite topological charges is introduced into an uniaxially compressed bundle, and their relaxational dynamics are analyzed as a function of the distance d between the parallel planes along which the dislocations glide. When the dislocations move in the same plane (d = 0), they annihilate, restoring a defect-free structure. For negative distances (d < 0), their interaction results in the formation of a vacancy (d = −1), a bivacancy (d = −2), extended voidions (d = −3, −4), or dislocation dipoles (d < −4). In contrast to metals, vacancy clusters containing more than two missing particles in CNT bundles relax into extended voidions. For positive distances (d > 0), the dislocation reaction generates interstitial-type defects in the form of crowdions, which at sufficiently large separations (d > 4) can also be interpreted as dislocation dipoles. In most cases, except for d = 0 and d = 1, dislocation glide enables complete relaxation of the initial shear strain, even in the presence of defects. However, for d = 0 and d = 1, dislocation annihilation or immobilization limits plastic deformation, resulting in only partial stress relaxation. The observed effects are due to the elliptization of the cross-sections of soft carbon nanotubes in the cores of defects. These findings highlight significant differences in defect behavior between crystals of deformable particles and conventional metallic systems.