A model for simulating the motion of line defects in twin boundaries in HCP metals

In previous computer simulation studies of the atomic structure of twin boundaries and defects such as twinning dislocations in the HCP metals, conventional periodic boundary conditions along the dislocation line and fixed conditions in the other two directions were used. Thus, extensive defect motion could not be considered. A method has now been developed to simulate a twin boundary containing a step with dislocation character, with full periodicity in the boundary plane. This model may be used for investigating either the static or dynamic properties of such interfacial defects.