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