Modeling transformation paths of multiphase materials: The triple point of zirconia

Patrick W. Dondl, Kai Hormann, and Johannes Zimmer
Phys. Rev. B 79, 104114 – Published 30 March 2009

Abstract

We propose a general method for modeling transformation paths of multiphase materials such that elastic moduli can be fitted exactly. The energy landscape obtained in this way is global and automatically enjoys the correct symmetries. The method is applied to the triple point of zirconia, where tetragonal, orthorhombic (orthoI), and monoclinic phases meet. An explicit and relatively simple expression yields a phenomenological model in the two-dimensional space spanned by a set of order parameters. We also show how to extend this energy to a fully three-dimensional model with an exact fit of all given elastic moduli.

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  • Received 13 June 2008

DOI:https://doi.org/10.1103/PhysRevB.79.104114

©2009 American Physical Society

Authors & Affiliations

Patrick W. Dondl1,*, Kai Hormann2,†, and Johannes Zimmer3,‡

  • 1Max-Planck-Institute for Mathematics in the Sciences, 04103 Leipzig, Germany
  • 2Department of Informatics, Clausthal University of Technology, 38678 Clausthal-Zellerfeld, Germany
  • 3Department of Mathematical Sciences, University of Bath, Bath BA2 7AY, United Kingdom

  • *pwd@mis.mpg.de
  • hormann@in.tu-clausthal.de
  • zimmer@maths.bath.ac.uk

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Issue

Vol. 79, Iss. 10 — 1 March 2009

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