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ABSTRACT
We 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.
Acknowledgments and funding
Authors appreciate N. Zhang, H. Yokota and M. Glazer for experimental data. Authors are thankful to R. Cohen, C. Stock, J. Jones and M.G. Cain for fruitful discussions.
A.K. acknowledges financial support from the European Union's Horizon2020 research and innovation programme within the PETMEM project (Grant 688282). This work was funded through the European Metrology Research Programme (EMRP) Project IND54 Nanostrain. The EMRP is jointly funded by the EMRP participating countries within EURAMET and the European Union.
Via our membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202), this work made use of the facilities of HECToR and ARCHER, the UK's national high-performance computing service, which is funded by the Office of Science and Technology through EPSRC's High End Computing Programme.
Authors also acknowledge facilities of Information and Computing Center of Novosibirsk State University as well as HPC cluster “Academician V.M. Matrosov” at Irkutsk Supercomputer Centre of SB RAS and “Academician V.A. Fock” supercomputer at Irkutsk National Research Technical University.