Ab initio study of the effect of Zr content on elastic and electronic properties of L12-Al3(Sc1−xZrx) alloys

► Using SQSs to study the structures of L12-Al3(Sc1−xZrx) alloys. ► All the phases are stable thermodynamically and mechanically. ► The ductility is improved with increasing of the content of Zr. ► The anisotropy is enhanced with increasing of the content of Zr. ► The [0 0 1] direction for all the phases are softest.