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The high-temperature cubic-tetragonal phase transition of pure stoichiometriczirconia is studied by molecular dynamics (MD) simulations and within theframework of the Landau theory of phase transformations. The interatomic forcesare calculated using an empirical, self-consistent, orthogonal tight-binding(SC-TB) model, which includes atomic polarizabilities up to the quadrupolarlevel. A first set of standard MD calculations shows that, on increasingtemperature, one particular vibrational frequency softens. The temperatureevolution of the free energy surfaces around the phase transition is thenstudied with a second set of calculations. These combine the thermodynamicintegration technique with constrained MD simulations. The results seem tosupport the thesis of a second-order phase transition but with unusual, veryanharmonic behaviour above the transition temperature

Free energy and molecular dynamics calculations for the cubic-tetragonal phase transition in zirconia