A phase diagram for epitaxial PbZr 1-xTi xO 3 thin films at the bulk morphotropic boundary composition

Samrat Choudhury, Yulan Li, Long Qing Chen

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Abstract

A phase diagram of temperature versus strain was constructed for a (001)-oriented PbZr 1-xTi xO 3 epitaxial single crystal thin film near the bulk morphotropic boundary composition (x = 0.47) on an (001)-oriented cubic substrate. The phase-field approach is employed. It is shown that a mixture of distorted rhombohedral, orthorhombic, and tetragonal phases exists under small values of strain, i.e., close to the in-plane clamped boundary condition. This result contradicts thermodynamic calculations assuming a single-domain state that predicted a single distorted rhombohedral phase under similar strains. Furthermore, it is demonstrated that under a large tensile strain current phase-field simulations showed a tetragonal phase with a 1/a 2 twin structures as the stable state whereas thermodynamic calculations predicted an orthorhombic phase.

Original languageEnglish (US)
Pages (from-to)1669-1672
Number of pages4
JournalJournal of the American Ceramic Society
Volume88
Issue number6
DOIs
StatePublished - Jun 1 2005

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All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Materials Chemistry

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