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High-temperature phase transitions in dense germanium.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Kelsall, Liam C 
Peña-Alvarez, Miriam 
Martinez-Canales, Miguel 
Binns, Jack 
Pickard, Chris J 

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.

Description

Keywords

3402 Inorganic Chemistry, 34 Chemical Sciences

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

154

Publisher

AIP Publishing

Rights

All rights reserved
Sponsorship
Engineering and Physical Sciences Research Council (EP/P022596/1)