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

Abstract

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.

Keywords:

• first-principle calculation
• electronic structure
• Re element
• edge dislocation

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work was supported by the National Natural Science Foundation of China [grant number 50971078], [grant number 51071096], [grant number 51271097]; Shandong Province Natural Science Foundation [grant number ZR2010EM009]; China Postdoctoral Science Foundation [special grade, grant number 201003630].