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Segregation and dissolution behavior of Mg alloyed with Ca and Al are studiedby performing density functional theory calculations considering an extensiveset of surface structures and compositions. Combining ab initio surface scienceapproaches with cluster expansion for ordered surface structures we constructsurface phase diagrams for these alloys. We utilize these diagrams to studysegregation phenomena and chemical trends for surfaces in contact with a dryenvironment or with an aqueous electrolyte. We show that the presence of waterdramatically impacts the stability and chemical composition of the consideredmetallic surfaces. We furthermore find that the two alloying elements behavequalitatively different: whereas Ca strongly segregates to the surface andbecomes dissolved upon exposure of the surface to water, Al shows ananti-segregation behavior, i.e., it remains in Mg bulk. These findings providean explanation for the experimentally observed increase/decrease in corrosionrates when alloying Mg with Al/Ca.

Construction and analysis of surface phase diagrams to describe segregation and dissolution behavior of Al and Ca in Mg alloys