First-principles calculations of phonon and thermodynamic properties of AlRE (RE= Y, Gd, Pr, Yb) intermetallic compounds

TL;DR

This study uses first-principles calculations to analyze phonon spectra and thermodynamic properties of AlRE intermetallics with B2 structure, revealing insights into their vibrational and thermal behaviors.

Contribution

It provides detailed phonon and thermodynamic data for AlRE compounds using density functional theory and quasiharmonic approximation, which was not previously available.

Findings

Phonon density of states is mainly composed of Al states at high frequencies.

Thermal expansion, heat capacity, and entropy vary with temperature as predicted.

Electronic contributions to specific heat are negligible.

Abstract

The phonon and thermodynamic properties of rare-earth-aluminum intermetallics AlRE (RE=Y, Gd, Pr, Yb) with B2-type structure are investigated by performing density functional theory and density functional perturbation theory within the quasiharmonic approximation. The phonon spectra and phonon density of states, including the phonon partial density of states and total density of states, have been discussed. Our results demonstrate that the density of states is mostly composed of Al states at the high frequency. The temperature dependence of various quantities such as the thermal expansions, the heat capacities at constant volume and constant pressure, the isothermal bulk modulus, and the entropy are obtained. The electronic contribution to the specific heat is discussed, and the presented results show that the thermal electronic excitation affecting the thermal properties is inessential.