Molecular dynamics simulation of zirconia melting

  title={Molecular dynamics simulation of zirconia melting},
  author={Sergio M. Davis and Anatoly B. Belonoshko and Anders Rosengren and Adri C. T. Duin and B{\"o}rje Johansson},
  journal={Central European Journal of Physics},
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… 
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