Abstract
A phase diagram of temperature versus strain was constructed for a (001)‐oriented PbZr1−xTixO3 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 a1/a2 twin structures as the stable state whereas thermodynamic calculations predicted an orthorhombic phase.
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