Structural, electronic, elastic and thermodynamic properties of AlSi2RE (RE = La, Ce, Pr and Nd) from first-principle calculations

It is of academic interest to study the ternary intermetallic compounds of the Al–Si–RE system for the development of both structural and functional materials. In this work, the structural, electronic, elastic and thermodynamic properties of the AlSi2RE (RE = La, Ce, Pr and Nd) compounds was investigated using first-principle calculations based on density functional theory. The calculated structural parameters of AlSi2RE compounds are consistent with the experimental data. Due to the fact that there is strong Coulomb correlation among the partially filled 4f electron for RE atoms, we present a combination of the GGA and the LSDA + U approaches to investigate the electronic structures of Al3RE compounds in order to obtain the appropriate results. The elastic constants were determined from a linear fit of the calculated stress–strain function according to Hooke’s law. The bulk modulus B, shear modulus G, Young’s modulus E, and Poisson’s ratio ν of polycrystalline AlSi2RE compounds were determined using the Voigt–Reuss–Hill (VRH) averaging scheme. The Debye temperature of AlSi2RE compounds can be obtained from elastic constants. The temperature dependence of the internal energy, free energy, entropy and heat capacity for AlSi2RE compounds were also calculated by using the quasi-harmonic approximation.