First-principles prediction of electrochemical polarization and mechanical behavior in Mg based intermetallics

Abstract

Here the electrochemical and mechanical behavior for different Mg based intermetallics (Mg17Al12, MgZn2, Mg3Nd, Mg2Si, Mg24Y5, Mg2Ca, Mg12Ce, Mg12La, Mg2Cu, and Mg2Sn) was comprehensively quantified. First, a robust thermodynamic framework was developed that utilized first-principles calculations to accurately predict the electrochemical polarization behavior of the Mg based intermetallics. Based on the predicted corrosion potential, apart from Mg2Ca which behaves as an anode to the Mg matrix, the rest of the Mg based intermetallics act as a cathode. The electrochemical polarization behavior of the intermetallics was strongly dependent on surface mediated properties (surface energy and work function) and chemical bonding characteristics. Furthermore, the electrochemical behavior was sensitive to the atomic arrangement on the surface. Based on Bader analysis, it was found that the direction of electron flow between the constituent elements of the intermetallic (towards or away from Mg) strongly influenced the electrochemical behavior. The accurate quantifications of elastic constants for the Mg based intermetallics conclusively clarified the mechanical behavior of Mg2Ca and Mg2Cu. Finally, the computational framework provides an accurate screening tool that can assist in alloy design and development of coatings.