Structure and motion of junctions between coherent and incoherent twin boundaries in copper

Abstract

The atomic mechanisms of twin boundary migration in copper under externally applied mechanical loads and during thermal annealing are investigated utilizing molecular dynamics computer simulations. The migration dynamics of the incoherent Σ = 3 [ 1 1 0 ] ( 1 1 2 ) twin boundary (ITB), pinned between two Σ = 3 [ 1 1 0 ] ( 1 1 1 ) twin boundaries, is determined. A three-dimensional structural model is described for the junction between intersecting coherent and incoherent twin boundaries, and migration velocities are calculated under thermal annealing conditions. It is shown that the coherent twin boundary (CTB)/ITB junction results in breaking the crystal symmetry by creation of either an edge dislocation or a mixed (edge/screw) at the intersection. These two types of defects can lead to pronounced differences in the observed migration (and hence annealing) rates of ICT/CTB junctions. The annealing rate resulting from the migration of ITBs with a mixed dislocation is found to be more than twice that of the edge dislocation. The mechanism of ITB motion is shown to be governed by successive kink-like motion of neighboring atomic columns, each of which is shifted by 1/4[1 1 0], followed by structural relaxation to accommodate boundary motion.