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

Elissaios Stavrou, Lin H. Yang, Per Söderlind, Daniel Aberg, Harry B. Radousky, Michael R. Armstrong, Jonathan L. Belof, Martin Kunz, Eran Greenberg, Vitali B. Prakapenka, David A. Young

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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.

Original languageEnglish
Article number220101
JournalPhysical Review B
Issue number22
StatePublished - 3 Dec 2018
Externally publishedYes


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