Abstract
A detailed study of the structure of (100) dislocations in NiAl is presented. Atomistic computer simulation is carried out with embedded atom interatomic potentials and the results are analysed using invariants of the strain tenser in the dislocation core region. No dislocation dissociation is observed in the simulations. The spreading of the cores in various crystallographic planes is identified and correlated with the strain fields given by anisotropic elasticity theory. Although the relaxed structures are closely related to those given by elasticity, non-elastic effects, originating mainly from the discrete nature of the lattice, are evident. Among them, asymmetries of the twinning-antitwinning type are found.
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