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

S. Fabris, Anthony Paxton, M.W. Finnis

Research output: Contribution to journalArticle

57 Citations (Scopus)

Abstract

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 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 behavior above the transition temperature.
Original languageEnglish
Article number094101
Pages (from-to)094101
Number of pages1
JournalPhysical Review B (Condensed Matter)
Volume63
Issue number9
DOIs
Publication statusPublished - Jan 2001

ASJC Scopus subject areas

  • Condensed Matter Physics

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