First-principle study of the physics properties of DO3–Mg3Nd compound under high pressure

• The DO3–Mg3Nd has a better creep resistance.
• Structural, phonon, elastic and thermodynamic properties from first-principles calculation.
• Obtained the phonon dispersion curve and elastic properties.
• Calculated the thermodynamic properties from 0 to 1000 K and in the pressure range from 0 to 100 GPa.

A theoretical investigation on the structural, phonon, elastic and thermodynamic properties of the DO3–Mg3Nd compound has been conducted through the first-principles calculations within the frame of the density functional theory (DFT) and the density functional perturbation theory (DFPT) in the VASP and PHONONPY code. We calculate the phonon spectrum and phonon density of states under different pressures and find that the DO3–Mg3Nd compound keeps dynamically stable up to 100 GPa. The elastic constants and thermodynamic quantities as a function of pressures and temperatures are also reported and discussed.