Evaluation of Al diffusion paths in UAl4

ABSTRACT Once the stable structure of point defects and concentrations of defects in thermal equilibrium were obtained for each composition of Al of the compound UAl4, we identified, in this work, the more likely mechanisms for Al mobility in UAl4, and we analyzed transition states in the diffusion of Al in UAl4 by the Nudged Elastic Band (NEB) method implemented in VASP code. Using first principles methods, we have calculated the compound total energy variation according to the migration path of aluminum, in order to find the saddle points between two equilibrium positions and to obtain the minimum migration energy path.

This allowed us to propose two most likely mechanisms for the diffusion of Al atoms in the Al-rich side of the intermetallic: antistructural bridge mechanism (ASB) and vacancy mechanism between first neighbors aluminum Al1 sites (NN). When calculating the energy of migration for both mechanisms we estimated both activation energies. The activation energy of ASB mechanism was lower than the NN mechanism but the first mechanism was dismissed for two reasons: on one hand, the activation energy is half the experimentally observed and on the other hand, according to literature, the ASB mechanism needs a threshold antisite concentration relatively high so that the diffusion path results a long-range one.