Theoretical Study of Vortex-Like Atomic Structures within a Continuum Framework

Abstract— A computational approach is proposed for assessing the oriented curvature of vortex-like atomic structures using regression analysis by component-wise search for regressors. The studied discrete vector fields of atomic displacements of such structural states are obtained based on the results of molecular dynamics simulations of a defect-free deformed crystallite. Within the given approach, a continuous representation of the desired discrete vector field is obtained. The redistribution of the free volume and lattice reorientation are analyzed. It is found that the value of oriented curvature outside specific regions (vortex centers and regions of compensated atomic displacements) is about |K| ≈ 0.286 nm^–1. The relationship is shown between the vortex-like structures and model concepts of a continuous disclination-type defect.