Solid Solution Softening Mechanisms in Mg-Ca Alloy

Abstract

In the present work, electronic structures of pure Mg, Mg-Ca and Mg-Al alloys were investigated by first-principle calculations. The charge density between the solute and solvent atoms in the Mg-Ca alloy was lower than that in the Mg-Al alloy. The local charge density of states (LDOS) of Mg atom in the Mg-Ca alloy was almost the same as the LDOS of the Mg atom in the pure Mg, suggesting that the solute Ca atoms had little effect on the Mg-Mg bonding in the Mg-Ca alloy. On the other hand, there is more and deeper valley in the LDOS of the Mg atom in the Mg-Al alloy, compared with that in the Mg-Ca alloy, suggesting that the solute Al atom may increase the covalency of the Mg-Mg bonds. A series of the calculations indicates that Ca atoms enhance the formation of double kinks rather than hinder the movement of dislocations, resulting in solid solution softening of Mg-Ca alloy.