Abstract
A tight-binding type electronic theory is used to calculate the core structure and core energy of a (1/2) screw dislocation in bcc transition metals (α-Fe, Nb and W). This calculation takes into account the d-function anisotropy of the transition metal d-band as well as the short-range repulsive energies. It is shown that the d-band effect (d-orbital anisotropy) and the next nearest-neighbour interactions are of great importance for the calculation of the core structure and core energy of the screw dislocation.
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