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Molecular dynamics simulation of zirconia melting
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
KTH, School of Engineering Sciences (SCI), Theoretical Physics. (Condensed Matter Theory)ORCID iD: 0000-0001-7531-3210
KTH, School of Engineering Sciences (SCI), Theoretical Physics. (Condensed Matter Theory)ORCID iD: 0000-0002-2076-5911
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2010 (English)In: Central European Journal of Physics, ISSN 1895-1082, E-ISSN 1644-3608, Vol. 8, no 5, 789-797 p.Article in journal (Refereed) Published
Abstract [en]

The melting point for the tetragonal and cubic phases of zirconia (ZrO2) was computed using Z-method microcanonical molecular dynamics simulations for two different interaction models: the empirical Lewis-Catlow potential versus the relatively new reactive force field (ReaxFF) model. While both models reproduce the stability of the cubic phase over the tetragonal phase at high temperatures, ReaxFF also gives approximately the correct melting point, around 2900 K, whereas the Lewis-Catlow estimate is above 6000 K.

Place, publisher, year, edition, pages
2010. Vol. 8, no 5, 789-797 p.
Keyword [en]
soft oxide fuel cells, molecular dynamics, melting, zirconia
National Category
Materials Engineering
Identifiers
URN: urn:nbn:se:kth:diva-11023DOI: 10.2478/s11534-009-0152-3ISI: 000280377000012Scopus ID: 2-s2.0-77955050839OAI: oai:DiVA.org:kth-11023DiVA: diva2:234451
Funder
Swedish Research Council
Note
Uppdaterad från manuskript till artikel: 20100708 QC 20100708. Tidigare titel: "Molecular dynamics simulation of zirconia melting: a comparison of two models"Available from: 2009-09-09 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

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Publisher's full textScopushttp://www.springerlink.com/content/n2j6768763p725n4/

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Belonoshko, AnatolyRosengren, Anders

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