Assessing Local Structure in PbZn1/3Nb2/3O3 Using Diffuse Scattering and Reverse Monte Carlo Refinement

Paściak, Marek; Heerdegen, Aidan; Goossens, Darren; Whitfield, Ross; Pietraszko, A.; Welberry, T. R.

doi:10.1007/s11661-012-1475-z

Cited by 12 publications

(11 citation statements)

References 50 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Similar features were recorded for PbZn 1=3 Nb 2=3 O 3 (see Figure 1 of Ref. [14]). Additionally, on the hk 1 2 plane, there are characteristic narrow q 1 2 1 2 -type DS lines running along MÀR directions.…”

Section: Diffuse Scattering Experimentssupporting

confidence: 81%

Atomistic modeling of diffuse scattering in cubic PbZrO₃

et al. 2014

Self Cite

View full text Add to dashboard Cite

We present a joint theoretical and experimental study on diffuse scattering in cubic PbZrO 3 . A comprehensive synchrotron data-set reveals h 110 i -oriented diffuse streaks emanating from Bragg reflections and showing a strong intensity variation in the vicinity of selected M points. The intensity distribution on the hk 1 2 section reveals another system of weaker but much sharper q 1 2 1 2 -type diffuse lines extended along h 100 i directions. These lines are slightly bent and intersect the h 110 i -oriented diffuse streaks a little off the M points of the Brillouin zone. Molecular dynamics simulations with an ab initio derived shell model allow one to assign observed diffuse intensity to correlations coming from different atomic species. It is shown that interactions between the Pb-related modes and the octahedra tilting modes are manifested in subtle diffuse scattering features.

show abstract

Section: Diffuse Scattering Experimentssupporting

confidence: 81%

Atomistic modeling of diffuse scattering in cubic PbZrO₃

et al. 2014

Self Cite

View full text Add to dashboard Cite

show abstract

“…Such an approach is complementary to others which have been explored elsewhere (Paściak et al, 2012(Paściak et al, , 2013Paściak & Welberry, 2011). These studies made use of the reverse Monte Carlo method to reveal the local structure of PZN.…”

Section: Discussionmentioning

confidence: 99%

Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn_1/3Nb_2/3O₃)

et al. 2014

Self Cite

View full text Add to dashboard Cite

This work extends previous efforts to model diffuse scattering from PZN (PbZn 1/3 Nb 2/3 O 3 ). Earlier work [Welberry et al. (2005). J. Appl. Cryst. 38, 639-647;Welberry et al. (2006). Phys. Rev. B, 74, 224108] is highly prescriptive, using Monte Carlo simulation with very artificial potentials to induce short-rangeorder structures which were deduced as necessary from inspection of the data. While this gives valid results for the nature of the local structure, it does not strongly relate these structures to underlying crystal chemistry. In that work, the idea of the bond-valence sum was used as a guide to the expected behaviour of the atoms. This paper extends the use of the bond-valence sum from a qualitative guide to becoming a key aspect of the potential experienced by the atoms, through the idea of the global instability index, whose square has been shown to be proportional to the density functional theory energy of some systems when close to the minimum energy configuration.

show abstract

“…The question arises as to the power of the diffuse scattering to reveal the underlying structures. It has been shown that the diffuse scattering can be well modelled-and quantitatively-by a model that dispenses with static planar domains entirely [26]. This is supported by work discussed above [23] that also dispenses with PNRs and does a good job of modelling the scattering with just a handful of free parameters.…”

Section: Pbznmentioning

confidence: 75%

Diffuse Scattering from Lead-Containing Ferroelectric Perovskite Oxides

Goossens

2013

ISRN Materials Science

Self Cite

View full text Add to dashboard Cite

Ferroelectric materials rely on some type of non-centrosymmetric displacement correlations to give rise to a macroscopic polarisation. These displacements can show short-range order (SRO) that is reflective of the local chemistry, and so studying it reveals important information about how the structure gives rise to the technologically useful properties. A key means of exploring this SRO is diffuse scattering. Conventional structural studies use Bragg peak intensitiesto determine the average structure. In a single crystal diffuse scattering (SCDS) experiment, the coherent scattered intensity is measured at non-integer Miller indices, and can be used to examine the population of local configurations. This is because the diffuse scattering is sensitive to two-body averages, whereas the Bragg intensity gives single-body averages. This review outlines key results of SCDS studies on several materials and explores the similarities and differences in their diffuse scattering. Random strains are considered, as are models based on a phonon-like picture or a more local-chemistry oriented picture. Limitations of the technique are discussed.

show abstract

Assessing Local Structure in PbZn1/3Nb2/3O3 Using Diffuse Scattering and Reverse Monte Carlo Refinement

Cited by 12 publications

References 50 publications

Atomistic modeling of diffuse scattering in cubic PbZrO₃

Atomistic modeling of diffuse scattering in cubic PbZrO₃

Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn_1/3Nb_2/3O₃)

Diffuse Scattering from Lead-Containing Ferroelectric Perovskite Oxides

Contact Info

Product

Resources

About

Assessing Local Structure in PbZn1/3Nb2/3O3 Using Diffuse Scattering and Reverse Monte Carlo Refinement

Cited by 12 publications

References 50 publications

Atomistic modeling of diffuse scattering in cubic PbZrO3

Atomistic modeling of diffuse scattering in cubic PbZrO3

Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn1/3Nb2/3O3)

Diffuse Scattering from Lead-Containing Ferroelectric Perovskite Oxides

Contact Info

Product

Resources

About

Atomistic modeling of diffuse scattering in cubic PbZrO₃

Atomistic modeling of diffuse scattering in cubic PbZrO₃

Use of bond-valence sums in modelling the diffuse scattering from PZN (PbZn_1/3Nb_2/3O₃)