Theory of high pressure hydrogen, made simple

Ioan B Magdau, Floris Balm, Graeme J Ackland

Research output: Contribution to journalArticlepeer-review

Abstract / Description of output

Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV, depending on the temperature. Moreover, spectroscopy suggests that the quantum rotor behaviour disappears with pressurisation, without any apparent phase transition. Here we present a simple thermodynamic model for this behaviour based on packing atoms and molecules and discuss the thermodynamics of the phase boundaries. We also report first principles molecular dynamics calculations for a more detailed look at the same phase transitions.
Original languageEnglish
Article number042059
Number of pages7
JournalJournal of Physics: Conference Series
Publication statusPublished - 1 Dec 2015

Keywords / Materials (for Non-textual outputs)

  • physics.comp-ph
  • cond-mat.mtrl-sci


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