Anharmonicity-induced first-order isostructural phase transition of zirconium under pressure

E Stavrou and LH Yang and P Soderlind and D Aberg and HB Radousky and MR Armstrong and JL Belof and M Kunz and E Greenberg and VB Prakapenka and DA Young, PHYSICAL REVIEW B, 98, 220101 (2018).

DOI: 10.1103/PhysRevB.98.220101

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 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 call for follow-up experimental and theoretical studies.

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