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Modelling the structure of Zr-rich Pb(Zr1-xTix)O3, x = 0.4 by a multiphase approach.

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Bogdanov, Alexander 
Mysovsky, Andrey 
Pickard, Chris J 
Kimmel, Anna V 


Solid solution perovskite Pb(Zr1-xTix)O3 (PZT) is an industrially important material. Despite the long history of experimental and theoretical studies, the structure of this material is still under intensive discussion. In this work, we have applied structure searching coupled with density functional theory methods to provide a multiphase description of this material at x = 0.4. We demonstrate that the permutational freedom of B-site cations leads to the stabilisation of a variety of local phases reflecting a relatively flat energy landscape of PZT. Using a set of predicted local phases we reproduce the experimental pair distribution function (PDF) profile with high accuracy. We introduce a complex multiphase picture of the structure of PZT and show that additional monoclinic and rhombohedral phases account for a better description of the experimental PDF profile. We propose that such a multiphase picture reflects the entropy reached in the sample during the preparation process.



3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences

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Phys Chem Chem Phys

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Royal Society of Chemistry (RSC)
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. A. K. acknowledges financial support from the European Union's Horizon2020 research and innovation programme within the PETMEM project (Grant 688282). C. J. P. acknowledges financial support from a Royal Society Wolfson Research Merit Award. 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.