Molecular dynamics simulation of zirconia melting

• Autorzy: Sergio Davis , Anatoly Belonoshko , Anders Rosengren , Adri Duin , Börje Johansson
• Języki publikacji: EN

Abstrakty

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.

Słowa kluczowe

EN

soft oxide fuel cells; molecular dynamics; melting; zirconia

• Czasopismo: Open Physics
• Rocznik: 2010
• Tom: 8
• Numer: 5
• Strony: 789-797

Daty

wydano

2010-10-01

online

2010-07-22

Twórcy

autor

Sergio Davis

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

autor

Anatoly Belonoshko

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

autor

Anders Rosengren

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

autor

Adri Duin

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

autor

Börje Johansson

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Identyfikatory

DOI

10.2478/s11534-009-0152-3