Calculation of core structure and core energy of 1/2?111?{110} and 1/2?111?{112} edge dislocations in a b.c.c. transition metal: moments approach

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Abstract
A tight-binding type electronic theory is used to calculate the core structure and the core energy of 1/2〈111〉{110} and 1/2〈111〉{112} edge dislocations in a b.c.c. transition metal (α-Fe). The repulsive core–core interaction energies at short distances are simulated by the Born–Mayer potential. Comparisons and distinctions of the present results with respect to those obtained by using a pair-potential method are emphasized. It is shown that the electronic effects on the dislocation core calculation are important; there are systematic differences in the core structure between the present results and those obtained by using a pair-potential method. In addition, the Peierls stress of a 1/2〈111〉{112} edge dislocation, which is more stable than a 1/2〈111〉{110} edge dislocation, is calculated and compared with that of a screw dislocation obtained by the identical approach and with those of a pair-potential method.

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