Pressure-induced structural phase transitions of zirconium: An ab initio study based on statistical ensemble theory

Abstract

The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method with \emph{ab initio} precision. The derived Gibbs free energy is employed as the very criterion to determine phase transitions and the calculated transition pressures of the $\alpha\rightarrow\omega\rightarrow\beta$ are $6.93$ and $24.83$ GPa respectively, the former one of which is so far the only theoretical result agreeing with multiple experimental measurements to our best knowledge. The differences between the obtained parameter-free equation of state and those from latest experiments are less than $1.5\%$ in the whole studied pressure range, and particularly, within $0.7\%$ when the applied pressure exceeds over $40$ GPa, the coincidence of which makes us support the argument that the previously observed anharmonicity-driven isostructural phase transition does not exist in the $\beta$-phase even though the thermal effects at room temperature are confirmed to be nontrivial to the phase stability by our quantitative comparisons with the results at $0$K.