Modeling Cation Distributions of PbZr0.5Ti0.5O3

Qun Hui; Matthew Tucker; Zhi Qian Chen

doi:10.4028/www.scientific.net/MSF.704-705.455

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HomeMaterials Science ForumMaterials Science Forum Vols. 704-705Modeling Cation Distributions of PbZr0.5Ti0.5O3

Modeling Cation Distributions of PbZr_0.5Ti_0.5O₃

Abstract:

We use neutron total scattering measurements with reverse Monte Carlo analysis methods incorporating an atom-swapping algorithm to investigate the short-range Zr/Ti cation ordering at the perovskite crystalloraphic B sites and micro structure within PbZr_0.5Ti_0.5O₃ solid solution at different temperature. Our results show that there is no Zr/Ti ordering at the B sites. TiO₆ and ZrO₆ units are rotated and distorted. The amplitude of rotations of the TiO₆units is larger than that of the ZrO₆units, accompanied by more distortions of the angles within the TiO₆ units.

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Periodical:

Materials Science Forum (Volumes 704-705)

Pages:

455-461

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.704-705.455

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Online since:

December 2011

Authors:

Qun Hui, Matthew Tucker, Zhi Qian Chen

Keywords:

Cation Distributions, Neutron Total Scattering, Reverse Monte Carlo, Rietveld Refinement

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