Abstract
A new simulation code for modelling extended defects e.g. linear (dislocations) and planar (surfaces and grain boundaries) at the atomistic level is introduced. One of the key components is the ability to calculate the Coulombic potential of a solid with one-dimensional periodicity. This approach has been applied to screw dislocations in MgO and we have evaluated the structure (including core size) and stability of the 〈100〉 and 1/2〈110〉 screw dislocations. The 1/2〈110〉 dislocation, which has the shortest Burgers vector, was found to be more stable, as predicted by elasticity theory, although the simulations show that elasticity theory underestimates the energy difference.
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