Molecular dynamics simulation of zirconia melting

• Authors: Sergio Davis , Anatoly Belonoshko , Anders Rosengren , Adri Duin , Börje Johansson
• Languages of publication: EN

Abstracts

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.

Keywords

EN

soft oxide fuel cells; molecular dynamics; melting; zirconia

Discipline

• 64.60.Ej: Studies/theory of phase transitions of specific substances(for phase transitions in ferroelectric and antiferroelectric materials, see 77.80.B-)
• 64.70.dj: Melting of specific substances

• Publisher: De Gruyter Open
• Journal: Open Physics
• Year: 2010
• Volume: 8
• Issue: 5
• Pages: 789-797

Dates

published

1 - 10 - 2010

online

22 - 7 - 2010

Contributors

author

Sergio Davis

• Applied Materials Physics, Department of Materials Science and Engineering, KTH, SE-100 44, Stockholm, Sweden

author

Anatoly Belonoshko

• Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, KTH, SE-106 91, Stockholm, Sweden

author

Anders Rosengren

• Condensed Matter Theory, Department of Theoretical Physics, AlbaNova University Center, KTH, SE-106 91, Stockholm, Sweden

author

Adri Duin

• Department of Mechanical and Nuclear Engineering, Pennsylvania State University, 136 Research East Building, Bigler Road, University Park, PA, 16802, USA

author

Börje Johansson

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Identifiers

DOI

10.2478/s11534-009-0152-3