Formation enthalpies of Al–Mn–Pd and the structure of the i-AlMnPd quasicrystal

Abstract This paper reports formation enthalpies of phases in the Al–Mn–Pd ternary alloy system as calculated from first principles using electronic density functional theory. We consider all crystal structures reported assessed phase diagrams and its binary subsystems (Al–Mn, Al–Pd, Mn–Pd), well additional or hypothetical structures. Icosahedral decagonal quasicrystalline approximants are among that we predict to be stable, nearly so. Our results suggest need for careful experimental reexamination stability each systems, tandem with further efforts refine crystallographic ab-initio