Generalized planar fault energies and twinning in Cu–Al alloys

We report ab initio density functional theory calculations of generalized planar fault energies of fcc Cu–xAl (x=0, 5.0, and 8.3at.%) alloys. We investigate the effects of substitutional solute Al on the unstable intrinsic γus and twin γut stacking fault energies (SFEs). Our results reveal an increased tendency of Cu–Al to deform preferentially by twinning with increasing Al content, consistent with experiment. We attribute this mechanical behavior to appreciable lowering of the twinning barrier γut, along with the stable intrinsic and twin SFEs.