Polar nanoregions and diffuse scattering in the relaxor ferroelectric PbMg 1/3 Nb 2 3 O 3
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]
|Collections||ANU Research Publications|
|Source:||Physical Review B: Condensed Matter and Materials|
|01_Pasciak_Polar_nanoregions_and_diffuse_2012.pdf||2.09 MB||Adobe PDF|
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