Thermodynamic stability of Mg–Y–Zn ternary alloys through first-principles

To clarify the thermodynamic stability of a Mg-based long-period stacking ordered (LPSO) structure, we systematically study the energetic preference for alloys on multiple stacking sequences with different compositions for random mixing of constituent elements, Mg, Y, and Zn, based on special quasirandom structure (SQS). Through calculation of the formation free energy of SQSs, it was found that the Mg–Y–Zn alloy exhibits phase separation into Mg- and Y–Zn- rich phases, which is consistent with previous theoretical studies. The bulk modulus of SQSs for various compositions, stacking sequences, and atomic configurations is approximately 35 GPa, i.e., it does not show significant dependence on the atomic arrangements, which therefore means that there are not significant differences among the effects of phonon on the stability of each structure in the LPSO structure. Introducing a stacking fault into hcp stacking sequence results in the acquisition of a “negative” energy, which indicates the profound relationship between the introduction of stacking faults and the formation of an LPSO structure.