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Polar nanoregions and diffuse scattering in the relaxor ferroelectric PbMg 1/3 Nb 2 3 O 3

Pasciak, Marek; Welberry, Thomas; Kulda, J; Kempa, M; Hlinka, J

Description

We present a fully atomistic model of polar nanoregions (PNRs) in the relaxor ferroelectric PbMg 1/3Nb 2/3O 3. Our molecular dynamics calculations reproduce both the characteristic form of the neutron diffuse scattering distribution and its temperature dependence. A shell model was used with a modified version of a published interatomic potential that was based on ab initio calculations. The parameters of this potential were optimized for the present work to provide a better description of the...[Show more]

CollectionsANU Research Publications
Date published: 2012
Type: Journal article
URI: http://hdl.handle.net/1885/62879
Source: Physical Review B: Condensed Matter and Materials
DOI: 10.1103/PhysRevB.85.224109

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