A self-consistent thermodynamic model of metallic systems. Application for the description of gold

TL;DR

This paper introduces a self-consistent thermodynamic model for metallic systems, specifically applied to gold, integrating elastic, vibrational, and electronic energies to predict thermodynamic properties with good experimental agreement.

Contribution

The paper presents a novel self-consistent thermodynamic model combining elastic, vibrational, and electronic energies for metals, applied to gold over a wide temperature and pressure range.

Findings

Model accurately predicts gold's thermodynamic properties up to 1300K and 30 GPa.

Calculated properties show good agreement with experimental data.

The approach offers a foundation for further development of metallic thermodynamic models.

Abstract

A self-consistent thermodynamic model of metallic system is presented. The expression for the Gibbs energy is derived, which incorporates elastic (static) energy, vibrational energy within the Debye model, and electronic part in Hartee-Fock approximation. The elastic energy is introduced by a volume-dependent anharmonic potential. From the Gibbs energy all thermodynamic quantities, as well as the equation of state, are self-consistently obtained. The model is applied for the description of bulk gold in temperature range $0 \leq T \lesssim 1300$K and external pressure up to 30 GPa. The calculated thermodynamic properties are illustrated in figures and show satisfactory agreement with experimental data. The advantages and opportunities for further development of the method are discussed.