Bogdanov, A; Mysovsky, A; Pickard, CJ; Kimmel, AV; (2016) Modelling the structure of Zr-rich Pb(Zr1-xTix)O-3, x=0.4 by a multiphase approach. Physical Chemistry Chemical Physics , 18 (40) pp. 28316-28324. 10.1039/c6cp04976a.

Preview

Text Multiphase_Modelling_of_PZT.Rev.pdf - Accepted Version Download (1MB) | Preview

Abstract

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.

Download activity - last month

Export as JSONXMLCSV

Download activity - last 12 months

Export as JSONXMLCSV

Downloads by country - last 12 months

Export as CSVXMLJSON

Archive Staff Only

View Item