Density functional study of copper segregation in aluminum

► Al-Cu interactions in bulk phase at low Cu concentration. A tendency to the formation of a solid solution at T = 0 K is observed. ► Alloy properties for varying compositions of a Cu doped Al layer in the (111) Al surface then buried. Most stable systems when Cu atoms are in subsurface and sub-subsurface. ► First stage formation of GP1- and GP2-zones in a (111) Al slab stable in subsurface. ► Full Cu (100) monolayer in an (100) Al matrix shows a Cu segregation in the bulk.