The Importance of Multisite Correlations in Disordered Structures

Welberry, T. R.

doi:10.1080/00150190490462531

Cited by 6 publications

(6 citation statements)

References 4 publications

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“…See [81] for details. In later works Welberry and Goossens [84,85] and Welberry [86] have shown that the same local structure picture as delivered by Paściak et al, with domains filling the whole simulated system, can be obtained with models which make use of multi-site correlations [87] that lead to the appearance of properly oriented domain walls. At the same time they showed that the domains should remain essentially two-dimensional to better fit the experimental data.…”

Section: Monte Carlo Modelingmentioning

confidence: 79%

Diffuse scattering and local structure modeling in ferroelectrics

Paściak

Welberry²

2011

Zeitschrift für Kristallographie

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The excellent properties of modern ferroelectrics are the result of nanoscale local structure phenomena. Diffuse scattering, sensitive to the atomic correlations, is one of the few techniques that is able to provide detailed information on the local polar order. A review of diffuse scattering studies in ferroelectrics is given with special emphasis on those works where computer simulation techniques are used to analyse the experimental data. The examples comprise some well known materials, such as NaNO 2 or BaTiO 3 , but also modern ferroelectrics: lead-based relaxors, bismuth pyrochlores and BaTiO 3 related solid solutions.

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Section: Monte Carlo Modelingmentioning

confidence: 79%

Diffuse scattering and local structure modeling in ferroelectrics

Paściak

Welberry²

2011

Zeitschrift für Kristallographie

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“…In this respect, although to a first approximation the system can be considered as an array of interacting dipoles, this is not sufficient. In order to induce planar interfaces, which are clearly of great importance, the type of multi-site interactions that derive directly from the chemistry and that are crucial in understanding many solid-state chemical systems (Welberry, 2004) could provide the key to understanding these important materials. Work along these lines is planned.…”

Section: Resultsmentioning

confidence: 99%

Different models for the polar nanodomain structure of PZN and other relaxor ferroelectrics

Welberry¹,

Goossens²

2008

J Appl Cryst

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Computer simulations have been carried out to test the recently proposed model for the nanodomain structure of relaxor ferroelectrics such as lead zinc niobate (PZN). In this recent model it was supposed that the polar nanodomains are three‐dimensional, that the observed diffuse rods of scattering originate from the boundaries between domains and that the Pb displacements may be directed along , or . This is in marked contrast to a previously published model, which described the polar domains as thin plates with Pb displacements confined to the directions within the essentially two‐dimensional domains. The present results confirm that and types of Pb displacement are viable possibilities, but the number of domain boundaries required to produce sufficiently strong diffuse rods of scattering means that individual domains cannot be described as three‐dimensional and must still be relatively thin. The current work has been carried out with no direct involvement of the B‐site cation ordering, which many workers assume is necessary to understand the formation of the polar nanodomains. While it may be true that the B‐site cation distribution could provide an underlying perturbation field that might ultimately limit the extent of any polar domain, it is certainly not necessary to produce the observed scattering effects.

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“…Welberry, 2004) which usually arises from relatively simple local crystal chemical considerations and can often be relatively easily understood (see e.g. Brunel et al, 1972;Parthé, 1972, 1974;de Ridder et al, 1976ade Ridder et al, , b, 1977aWithers et al, 2003aWithers et al, , 2004b.…”

Section: The Shape Of the Observed Diffuse Distributionmentioning

confidence: 99%

Disorder, structured diffuse scattering and the transmissionelectron microscope

Withers¹

2005

Zeitschrift Für Kristallographie - Crystalline Materials

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A review of the application of electron microscopy to disordered materials exhibiting sharp, highly structured diffuse intensity distributions is given from a modulation wave approach perspective. Structurally useful diffraction phenomena such as polarization, overall diffuse distribution shape and pseudo-extinction conditions are highlighted. The dangers of multiple scattering are emphasized before two particular such systems, substitutionally disordered solid solutions and inherently flexible framework structures are considered in more detail.

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The Importance of Multisite Correlations in Disordered Structures

Cited by 6 publications

References 4 publications

Diffuse scattering and local structure modeling in ferroelectrics

Diffuse scattering and local structure modeling in ferroelectrics

Different models for the polar nanodomain structure of PZN and other relaxor ferroelectrics

Disorder, structured diffuse scattering and the transmissionelectron microscope

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