The crystallography and atomic structure of line defects in twin boundaries in hexagonal-close-packed metals

The crystallographic analysis of line defects in interfaces is discussed and applied to the particular case of twinning dislocations in hexagonal-close-packed (hop) metals, which have been studied here by atomistic simulation. Two crystallographic approaches are used; first, the concept of bicrystal structure maps is developed for the case of interfaces between crystals having multiple-atom bases, and second, the topological theory of line defects based on symmetry theory is used. On the basis of the atomistic calculations, some general conclusions concerning the relative contribution to the total energy of dislocations made by their elastic fields and core structures are presented.