The temperature-dependent elastic properties of B2-MgRE intermetallic compounds from first principles

Abstract: Using the density functional theory (DFT) formulated within the framework of the plane-wave basis projector augmented wave (PAW) method, the temperature-dependent elastic properties of MgRE (RE=Y, Dy, Pr, Sc, Tb) intermetallics with B2-type structure are presented from first-principles. Our calculations are based on the fact that the elastic moduli as a function of temperature mainly results from thermal expansion. The comparison between the predicted results and the available experimental data for a benchmark material NiAl provides good agreements. At $T=0K$, our calculated values of lattice parameter and elastic moduli for MgRE intermetallics show excellent agreement with previous theoretical results and experimental data. While temperature increases, we find that the elastic constants decrease and approach linearity at higher temperature and zero slope around zero temperature.