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Relative stability of phases of iron in the Earth's inner core
KTH, Superseded Departments, Materials Science and Engineering. (Applied Material Physics)
KTH, Superseded Departments, Physics. (Condensed Matter Theory)ORCID iD: 0000-0001-7531-3210
Department of Physics, Uppsala University. (Condensed Matter Theory)
KTH, Superseded Departments, Materials Science and Engineering. (Applied Material Physics)
(English)Manuscript (preprint) (Other academic)
Abstract [en]

We have investigated the phase diagram of iron in a range close to the conditions inside the Earth’sinner core, using molecular dynamics with a semi–empirical, embedded atom interatomic potential.Our calculated melting curves for the body centered cubic (bcc) and hexagonal close packed (hcp)phases of iron are in good agreement with experimental and first–principles data. Interestingly ourmodel suggests evidence of a crossover in relative stability of these crystalline phases: the moststable phase being bcc below 315 GPa, and hcp above that point. The dependence of structuraland dynamical properties of crystallized iron on the temperature, at the pressure of the inner core,were determined.

URN: urn:nbn:se:kth:diva-11024OAI: diva2:234452
QC 20100708Available from: 2009-09-09 Created: 2009-09-08 Last updated: 2010-07-08Bibliographically 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
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)
QC 20100708Available from: 2009-09-10 Created: 2009-09-08 Last updated: 2011-04-19Bibliographically approved

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