Issue 57, 2015

Prediction of novel crystal structures and superconductivity of compressed HBr

Abstract

The crystal structures of HBr under high pressure have been explored systematically using the particle swarm optimization method. Two new stable structures (I[4 with combining macron]2d and C2/m) were predicted above 100 GPa which have lower energies than the previously suggested P[1 with combining macron] structure. A sequence of phase transitions from molecular to cluster, to chain, and then to the atomic phase was revealed. Enthalpy and phonon calculations affirm the thermodynamic stability of the high-pressure polymorphs. Significantly, both high pressure phases (C2/m and Pmmn) were found to be superconducting with a maximum critical temperature close to 30 K at 150 GPa. The present results provide a clear high-pressure transformation pathway that helps to understand the structural evolution and superconductivity of highly compressed HBr.

Graphical abstract: Prediction of novel crystal structures and superconductivity of compressed HBr

Supplementary files

Article information

Article type
Paper
Submitted
18 Apr 2015
Accepted
12 May 2015
First published
12 May 2015

RSC Adv., 2015,5, 45812-45816

Author version available

Prediction of novel crystal structures and superconductivity of compressed HBr

S. Lu, M. Wu, H. Liu, J. S. Tse and B. Yang, RSC Adv., 2015, 5, 45812 DOI: 10.1039/C5RA06998J

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