ATOMISTIC CALCULATIONS ON EDGE DISLOCATIONS IN IONIC CRYSTALS OF ROCK SALT STRUCTURE

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Abstract
For the first time atomistic calculations of the core configuration of edge dislocations in NaCl-type crystals have been carried out using nonlinear elasticity theory together with improved interaction potentials. Fitting the parameters appearing in the different potential terms to the elastic constants of second and third order a smooth transition between the elastically and atomistically calculated regions is obtained thus avoiding artifacts in the core configuration

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