“…[20,21]), and from the theoretical side also, there have been rather few studies that deal with specific alloy systems. Initially using empirical potentials [22][23][24][25], and later through ab initio approaches, both through supercell calculations [26][27][28][29] and ab initio based cluster expansions [30][31][32][33], it has been established that the local atomic environment around a vacancy plays a significant role. While the influence of vacancies on phase stability [30,34] and kinetics [31][32][33] received some attention for Al-Ni [30], Sc-S [34], and Al-Li [31][32][33] alloys, the actual vacancy properties in specific alloys were mostly neglected with the exception of an empirical potential study of Cu-Ni alloys by Zhao et al [24].…”