Theoretical investigation of (111) stacking faults in aluminium

Publisher Website
Google Scholar
Abstract
We have investigated (111) stacking faults in aluminium using the Kohn-Sham formulation of density-functional theory (DFT) along with plane-wave expansions for the Kohn-Sham functions and pseudopotentials to describe the interactions between the Kohn-Sham functions and the ions. We find that the energies of the intrinsic, extrinsic and twin stacking faults are 161, 151 and 74 mJ m-2 respectively. These values are in reasonable agreement both with estimates based on experimental observations and with values obtained from previous calculations also based on DFT. In addition, we have considered relaxations of the atoms within the stacking-fault region and find that this has a negligible effect on the stacking-fault energies.