Abstract
Geometric and energetic properties of twist disclination loops in polymer crystals are analysed theoretically. The phenomenon of dissociation of a perfect twist loop into several partial loops joined by stacking faults is described quantitatively. The strain energy associated with a rectangular twist loop and the energy of elastic interaction between two disclination loops in a polymer crystal are calculated in an analytical form. It is shown that the dissociation of the perfect twist loop in a polyethylene crystal leads to a significant decrease in the total defect energy. A continuum disclination model of a kink defect is proposed and applied to the theoretical calculations of the energetics of kinks in polyethylene. The results of disclination theory are compared with the data obtained in computer simulations of defects in polyethylene crystals. From this comparison the core sizes of twist and wedge disclination loops in polyethylene are estimated.
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