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High-pressure melting curve of hydrogen
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics. (Applied Material Physics)
KTH, School of Engineering Sciences (SCI), Theoretical Physics, Condensed Matter Theory. (Condensed Matter Theory)ORCID iD: 0000-0001-7531-3210
(Condensed Matter Theory)
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2008 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 129, 194508- p.Article in journal (Refereed) Published
Abstract [en]

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.
Keyword [en]
density functional theory, equations of state, high-pressure effects, hydrogen, melting, molecular dynamics method
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-11022DOI: 10.1063/1.3013704ISI: 000261141300029Scopus ID: 2-s2.0-56849103616OAI: oai:DiVA.org:kth-11022DiVA: diva2:234450
Note
QC 20100708Available from: 2009-09-08 Created: 2009-09-08 Last updated: 2010-11-08Bibliographically approved
In thesis
1. Atomistic Computer Simulations of the Melting Process and High Pressure Conditions
Open this publication in new window or tab >>Atomistic Computer Simulations of the Melting Process and High Pressure Conditions
2008 (English)Licentiate thesis, comprehensive summary (Other scientific)
Abstract [en]

The present work describes the use of atomistic computer simulations in the area of Condensed Matter Physics, and specifically its application to the study of two problems: the dynamics of the melting phase transition and the properties of materials at extreme high pressures and temperatures, problems which defy experimental measurements and purely analytical calculations.

Both classical Molecular Dynamics (using semi–empirical interaction potentials) and first–principles (ab initio) Molecular Dynamics techniques has been applied in this study to the calculation of melting curves in a wide range of pressures for elements such as Xe and H2, the study of the elastic constants of Fe at the conditions of the Earth’s inner core, and the characterization of diffusion and defects formation in a generic Lennard–Jones crystal at the limit of superheating, including the role they play in the triggering of the melting process itself.

Place, publisher, year, edition, pages
Stockholm: KTH, 2008. 40 p.
National Category
Other Engineering and Technologies not elsewhere specified
Identifiers
urn:nbn:se:kth:diva-4826 (URN)978-91-7415-025-4 (ISBN)
Presentation
2008-06-12, Room B22, KTH, Brinellvägen 23, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20101108Available from: 2008-06-13 Created: 2008-06-13 Last updated: 2010-11-08Bibliographically approved
2. Atomistic Computer Simulations of Melting, Diffusion and Thermal Defects in High Pressure Solids
Open this publication in new window or tab >>Atomistic Computer Simulations of Melting, Diffusion and Thermal Defects in High Pressure Solids
2009 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The present work describes the use of atomistic computer simulations in the area of Condensed Matter Physics, and speci cally its application to the study of two problems: the dynamics of the melting phase transition and the properties of materials at extremely high pressures and temperatures, problems which defy experimental measurements and purely analytical calculations.

A good sampling of techniques including classical and rst-principles Molecular Dynamics, and Metropolis Monte Carlo simulation have been applied in this study. It includes the calculation of melting curves for a wide range of pressures for elements such as Xe and H2, the comparison of two di erent models for molecular interactions in ZrO2 with respect to their ability to reproduce the melting point of the stable cubic phase, the study of the elastic constants of Fe at the extreme conditions of the Earth's inner core, and the stability of its crystalline phases. One of the most interesting results in this work is the characterization of di usion and defects formation in generic models of crystalline solids (namely Lennard-Jones and Embedded-atom) at the limit of superheating, including the role they play in the triggering of the melting process itself.

Place, publisher, year, edition, pages
Stockholm: KTH, 2009. 82 p.
National Category
Materials Engineering
Identifiers
urn:nbn:se:kth:diva-11027 (URN)978-91-7415-407-8 (ISBN)
Public defence
2009-09-18, F3, Lindstedstvägen 26, KTH, Stockholm, 10:00 (English)
Opponent
Supervisors
Note
QC 20100708Available from: 2009-09-10 Created: 2009-09-08 Last updated: 2011-04-19Bibliographically approved

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