Site preference and alloying effect of Re atoms in the edge dislocation cores in Ni3Al

Using Cambridge sequential total energy package method based on the density functional theory, we investigated the site preference and alloying effect of Re atoms in the [1 0 0] (0 1 0) edge dislocation cores in Ni₃Al. Due to the introduction of a Re atom, the energetic and electronic structure of dislocation core systems have been changed a lot. The binding energy results suggest Re atom prefers Al site, especially the centre site in the centre-Al system, which can be explained by the results of Mulliken orbital population and density of states. When Re atom occupies the centre site in the centre-Al system, the DC system has the highest stability and stronger bonds formed between the Re atom and its nearest neighbouring atom due to hybridization of the Re-5d and Ni-3d orbitals.