High-temperature phase transitions in dense germanium

Liam C Kelsall, Miriam Pena Alvarez, Miguel Martinez-Canales, Jack Binns, Chris J Pickard, Philip Dalladay-Simpson, Ross T Howie, Eugene Gregoryanz

Research output: Contribution to journalArticlepeer-review

Abstract

Through a series of high-pressure x-ray diffraction experiments combined with in situ laser heating, we explore the pressure–temperature phase diagram of germanium (Ge) at pressures up to 110 GPa and temperatures exceeding 3000 K. In the pressure range of 64–90 GPa, we observe orthorhombic Ge-IV transforming above 1500 K to a previously unobserved high-temperature phase, which we denote as Ge-VIII. This high-temperature phase is characterized by a tetragonal crystal structure, space group I4/mmm. Density functional theory simulations confirm that Ge-IV becomes unstable at high temperatures and that Ge-VIII is highly competitive and dynamically stable at these conditions. The existence of Ge-VIII has profound implications for the pressure–temperature phase diagram, with melting conditions increasing to much higher temperatures than previous extrapolations would imply.
Original languageEnglish
Article number174702
Pages (from-to)1-8
Number of pages8
JournalThe Journal of Chemical Physics
Volume154
Issue number17
DOIs
Publication statusPublished - 3 May 2021

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