Davis, Sergio M. and Belonoshko, Anatoly B. and Johansson, Börje and Skorodumova, Natalia V. and van Duin, Adri C. T. (2008) High-pressure melting curve of hydrogen. Journal of Chemical Physics, 129 (19). Art. No. 194508. ISSN 0021-9606 http://resolver.caltech.edu/CaltechAUTHORS:DAVjcp08
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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.
|Additional Information:||© 2008 American Institute of Physics. Received 18 April 2008; accepted 15 October 2008; published 19 November 2008. Computations were performed at the National Supercomputing Center in Linköping and the Parallel Computer Center in Stockholm.|
|Subject Keywords:||density functional theory, equations of state, high-pressure effects, hydrogen, melting, molecular dynamics method|
|Usage Policy:||No commercial reproduction, distribution, display or performance rights in this work are provided.|
|Deposited By:||Archive Administrator|
|Deposited On:||25 Nov 2008 18:16|
|Last Modified:||26 Dec 2012 10:31|
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