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Xenon melting: Density functional theory versus diamond anvil cell experiments
KTH, School of Engineering Sciences (SCI), Theoretical Physics. (Condensed Matter Theory)ORCID iD: 0000-0001-7531-3210
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: 0000-0002-2076-5911
Department of Physics, Uppsala University. (Condensed Matter Theory)
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2006 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 74, 054114- p.Article in journal (Refereed) Published
Abstract [en]

We performed two-phase ab initio density functional theory based molecular dynamics simulations of Xe melting and demonstrated that, contrary to claims in the recent literature, the pressure dependence of the Xe melting curve is consistent with the corresponding-states theory as well as with the melting curve obtained earlier from classical molecular dynamics with a Xe pair potential. While at low pressure the calculated melting curve is in perfect agreement with reliable experiments, our calculated melting temperatures at higher pressures are inconsistent with those from the most recent diamond anvil cell experiment. We discuss a possible explanation for this inconsistency.

Place, publisher, year, edition, pages
2006. Vol. 74, 054114- p.
Keyword [en]
MOLECULAR-DYNAMICS, EARTHS CORE, CORRESPONDING STATES, HIGH-PRESSURES, MGO, IRON, KRYPTON, PHASE, TEMPERATURES, SIMULATIONS
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-11020DOI: 10.1103/PhysRevB.74.054114ISI: 000240238400030Scopus ID: 2-s2.0-33748197844OAI: oai:DiVA.org:kth-11020DiVA: diva2:234443
Note
QC 20100708Available from: 2009-09-08 Created: 2009-09-08 Last updated: 2017-12-13Bibliographically approved
In thesis
1. 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
2. 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

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Belonoshko, AnatolyRosengren, Anders

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