Experimental and first-principles investigation of crystal structure of powder metallurgy Al–1.1Sc and Al–2Sc alloys

Al–1.1%Sc and Al–2%Sc (mass fraction) alloys were prepared using gas atomized alloy particles. Samples from consolidated alloys were analyzed by XRD for the determination of lattice parameters. Using these lattice parameters, the mechanical properties of the alloys were calculated theoretically with WIEN2k and EMTO programs, respectively. The elasticity moduli of the experimentally produced alloys were compared with the theoretical calculation results. The calculated mechanical properties of Al3Sc phase and Al–Sc alloys were discussed to determine the optimum Sc content of Al–Sc alloys. It may be concluded that the Sc content should be the maximum about 1.0%, much more Sc addition could not improve the mechanical properties of the alloys.