We have performed a detailed x-ray diffraction structural study of Zr under pressure and unambiguously identify the existence of a first-order isostructural bcc-to-bcc phase transition near 58 GPa. First-principles quantum molecular dynamics lattice dynamics calculations support the existence of this phase transition, in excellent agreement with experimental results, triggered by anharmonic effects. Our results highlight the potential ubiquity of anharmonically driven isostructural transitions within the periodic table under pressure and calls for follow-up experimental and theoretical studies.
@article{arxiv.1804.02616,
title = {Anharmonicity-induced isostructural phase transition of Zirconium under pressure},
author = {Elissaios Stavrou and Lin H. Yang and Per Soderlind and Daniel Aberg and Harry B. Radousky and Michael R. Armstrong and Jonathan L. Belof and Martin Kunz and Eran Greenberg and Vitali B. Prakapenka and David A. Young},
journal= {arXiv preprint arXiv:1804.02616},
year = {2018}
}