Insights into structural and thermodynamic properties of the intermetallic compound in ternary Mg–Zn–Cu alloy under high pressure and high temperature

• The structural and elastic properties of intermetallic compounds are investigated.
• The thermodynamic parameters are also successfully obtained by the Debye model.
• Cu0.7Zn2, CuZn, Mg4Zn8 and Mg8Cu16 are the ductile materials.
• Mg8Zn8Cu8 is the brittleness material.

Under the projector-augmented wave approach, the structural and thermodynamic properties of various intermetallic compounds in Mg–Zn–Cu alloys are investigated. The calculated results indicate that the intermetallic compounds Cu0.7Zn2, CuZn, Mg4Zn8, Mg8Cu16 and Mg8Zn8Cu8 are elastically stable at zero temperature and pressure. Cu0.7Zn2, CuZn Mg4Zn8 and Mg8Cu16 are the ductility phases, and Mg8Zn8Cu8 is the brittleness phase. According to the calculations of the elastic constants and Young modulus, it is found that the plasticity of CuZn is the best while that of Mg8Zn8Cu8 is the worst. Based on the quasi-harmonic Debye model, the vibrational internal energy, vibrational Helmholtz free energy, vibrational entropy, heat capacity of constant volume, heat capacity at constant pressure, thermal expansion coefficient, Grüneisen parameter and Debye temperature of the intermetallic compounds in Mg–Zn–Cu alloy under high pressure and high temperature are also deeply discussed.

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