Physics – Condensed Matter – Materials Science
Scientific paper
2001-02-28
Phys. Rev. B {\bf 63}, 094101 (2001)
Physics
Condensed Matter
Materials Science
Scientific paper
10.1103/PhysRevB.63.094101
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are calculated using an empirical, self-consistent, orthogonal tight-binding (SC-TB) model, which includes atomic polarizabilities up to the quadrupolar level. A first set of standard MD calculations shows that, on increasing temperature, one particular vibrational frequency softens. The temperature evolution of the free energy surfaces around the phase transition is then studied with a second set of calculations. These combine the thermodynamic integration technique with constrained MD simulations. The results seem to support the thesis of a second-order phase transition but with unusual, very anharmonic behaviour above the transition temperature.
Fabris Stefano
Finnis Michael W.
Paxton Anthony T.
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