Abstract
ABSTRACTWe provide a description of the structural motifs of PbZr1-xTixO3 (PZT) at x = 0.4 using multiphase approach. We developed a novel methodology that uses a set of local phases predicted by ab initio structure searching to reproduce the experimental pair distribution function profile. Our results demonstrate that the permutation of B-site cations stabilises a variety of local PZT phases that reflects the flatness of energy landscape in vicinity of morphotropic phase boundary. We found that PZT at x = 0.4 can be described by a complex multiphase structure with variety of low-symmetry phases at the local scale.
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