High-pressure melting curve of hydrogen
2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 129, 194508- p.Article in journal (Refereed) Published
The melting curve of hydrogen was computed for pressures up to 200 GPa, using molecular dynamics. The inter- and intramolecular interactions were described by the reactive force field (ReaxFF) model. The model describes the pressure-volume equation of state solid hydrogen in good agreement with experiment up to pressures over 150 GPa, however the corresponding equation of state for liquid deviates considerably from density functional theory calculations. Due to this, the computed melting curve, although shares most of the known features, yields considerably lower melting temperatures compared to extrapolations of the available diamond anvil cell data. This failure of the ReaxFF model, which can reproduce many physical and chemical properties (including chemical reactions in hydrocarbons) of solid hydrogen, hints at an important change in the mechanism of interaction of hydrogen molecules in the liquid state.
Place, publisher, year, edition, pages
2008. Vol. 129, 194508- p.
density functional theory, equations of state, high-pressure effects, hydrogen, melting, molecular dynamics method
IdentifiersURN: urn:nbn:se:kth:diva-11022DOI: 10.1063/1.3013704ISI: 000261141300029ScopusID: 2-s2.0-56849103616OAI: oai:DiVA.org:kth-11022DiVA: diva2:234450
QC 201007082009-09-082009-09-082010-11-08Bibliographically approved