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.
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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.
Type: | Article |
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Title: | Modelling the structure of Zr-rich Pb(Zr1-xTix)O-3, x=0.4 by a multiphase approach |
Open access status: | An open access version is available from UCL Discovery |
DOI: | 10.1039/c6cp04976a |
Publisher version: | http://doi.org/10.1039/c6cp04976a |
Language: | English |
Additional information: | This journal is © the Owner Societies 2016 |
UCL classification: | UCL UCL > Provost and Vice Provost Offices UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
URI: | https://discovery.ucl.ac.uk/id/eprint/1517859 |
1. | United States | 3 |
2. | China | 2 |
3. | Indonesia | 1 |
4. | United Kingdom | 1 |
5. | Germany | 1 |
6. | Russian Federation | 1 |
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