Theoretical prediction of the fundamental properties for the ternary MgYZn and Mg0.9YZn1.06 alloys

•We investigated the structural property of Mg–Y–Zn by using first-principles.•We calculated the elastic property and the bulk modulus of Mg–Y–Zn.•We discussed the mechanical properties of the Mg–Y–Zn.•We studied the thermodynamic properties for Mg–Y–Zn.

The fundamental properties of the ternary MgYZn and Mg0.9YZn1.06 (Mg–Y–Zn) alloys are investigated by using the first-principles density functional theory within the generalized gradient approximation (GGA). The calculated lattice constants are found in a good agreement with the available experimental data. The calculated elastic constants indicate that both of the Mg–Y–Zn alloys are mechanically stable. The shear modulus, Young’s modulus, Poisson’s ratio σ, the ratio B/G and the universal anisotropy index are also calculated. According to these values, we have revealed that the Mg–Y–Zn alloys behave in a ductile manner and exhibit a strong anisotropy. Finally, the Debye temperature and minimum thermal conductivity are obtained.

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