Thermal Properties of the FCC Al<sub>3</sub>Zr : First-Principles Study

Abstract

Ab inito density functional theory (DFT) and density function perturbation theory (DFPT) have been applied to investigate the thermal properties of the face-center-cubic (fcc) Al3Zr alloy over a wide range of pressure and temperature. Phonon dispersions were obtained at equilibrium and strained configurations by density functional perturbation theory. Using the quasiharmonic approximation for the free energy, several interesting physical quantities such as thermal Grüneisen parameter, heat capacity at constant pressure and volume, thermal expansion coefficient and entropy, as well as adiabatic bulk modulus and isothermal bulk modulus, were calculated as a function of temperature and pressure, and the variation features of these quantities were discussed in details.