An atomistic study of Y segregation at a {101¯1}–{101¯2} double twin in Mg

Segregation at a triple junction of grain boundaries has not been explained much because the structure of a triple junction is very complicated. The present paper describes Monte Carlo simulations by which Y segregation was investigated at a triple junction of a {101¯1}–{101¯2} double twin in Mg. Y atoms segregated at the extension sites in the {101¯1} and {101¯2} twin boundaries. However, they were not necessarily more segregated at the triple junction of the double twin, although the free volumes at the extension sites of the triple junction were larger on average than those of the other boundaries. Thus, the Y segregation behavior at the triple junction cannot be explained only by the free volume. The anisotropic factor of the atomic Voronoi polyhedron was developed to explain the Y segregation behavior at the triple junction. In addition, the shortest interatomic distance and coordination number affected Y segregation at the triple junction. Also, segregation at the triple junction strongly depended on the Y concentration, which resulted from variations in the local atomic configuration. Thus, the Y segregation behavior at the triple junction was complicated, in contrast to those at twin boundaries, even when the size effect was predominant.