Pasciak, Marek; Welberry, Thomas; Kulda, J; Kempa, M; Hlinka, J
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]
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.