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Molecular dynamics simulation of zirconia melting
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2010 (English)In: Central European Journal of Physics, ISSN 1895-1082, 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
Physical Sciences
URN: urn:nbn:se:uu:diva-135748DOI: 10.2478/s11534-009-0152-3ISI: 000280377000012OAI: oai:DiVA.org:uu-135748DiVA: diva2:375523
Available from: 2010-12-08 Created: 2010-12-08 Last updated: 2012-03-18Bibliographically approved

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Johansson, Börje
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Department of Physics and Astronomy
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