Equation of state of rhenium under high temperatures and pressures predicted by ensemble theory

TL;DR

This paper predicts the high-temperature and high-pressure equations of state for rhenium using ensemble theory and ab initio methods, providing results consistent with existing data and offering insights into experimental discrepancies.

Contribution

The study introduces a new ensemble theory-based computational approach to accurately predict rhenium's EOS under extreme conditions, improving upon previous models.

Findings

Predicted EOSs align with semi-empirical data below 150 GPa and 3000 K.

Predicted isobaric EOS at 1 atm matches experimental results.

Bulk modulus predictions are closer to experimental measurements than prior theories.

Abstract

The high-temperature and high-pressure equations of states (EOSs) of rhenium up to 3000 K and 900 GPa are predicted by a recently developed method in the framework of statistical ensemble theory with \textit{ab initio} computational precision. The predicted isothermal EOSs are generally consistent with semi-empirical calculations below 150 GPa and 3000 K. Especially, the predicted isobaric EOS at one atmosphere is in good agreement with previous experiments. Moreover, the bulk modulus obtained in this work is closer to the experimental measurements than other theoretical works. Based on our calculations, the disputes between previous experiments are analyzed, and it is expected that the EOSs predicted under extreme conditions might be verified in future experiments.