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Molecular dynamics simulation of zirconia melting

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Davis S., Belonoshko A., Rosengren A., Duin A., Johansson B.
Open Physics
|
2010
|
vol. 8
|
issue 5
789-797
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.
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