Phase Transitions and Local Structure of PbZrO3

Atomic Pair ◽

Pdf Analysis ◽

Increasing Temperature ◽

Pulsed Neutron

AbstractThe local atomic structure of PbZrO3 (PZ) as a function of temperature has been examined using the atomic pair distribution function (PDF) analysis of the pulsed neutron powder-diffraction data. The local structure was found to be deviated significantly from the crystallographic average structure, and to vary less with the composition than the crystallographic average structure. Disordered oxygen octahedral rotations have been observed in the low-temperature antiferroelectric state. With heating the M-type rotation of octahedra becomes dominant and it persists through the intermediate phase into the high-temperature paraelectric state. The Pb displacements reflect these strong deviations, and locally have a large z-component. At room temperature, deviation of Pb displacements from the antiparallel [110] pattern was found. With increasing temperature disorder in the Pb displacement increases.

Atomic Structure of PbZrO3 Determined by Pulsed Neutron Diffraction

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768198003802 ◽

1998 ◽

Vol 54 (6) ◽

pp. 750-765 ◽

Cited By ~ 88

Author(s):

S. Teslic ◽

T. Egami

Keyword(s):

Atomic Structure ◽

Intermediate Phase ◽

Function Analysis ◽

Lead Zirconate ◽

Neutron Powder Diffraction Data ◽

Antiferroelectric Phase ◽

Atomic Pair ◽

Increasing Temperature ◽

Pulsed Neutron

The atomic structure of lead zirconate, PbZrO3 (PZ), was studied using Rietveld refinement and atomic pair distribution function analysis of pulsed neutron powder diffraction data for the antiferroelectric, intermediate and paraelectric phases. The symmetry of PZ at T = 20 K in the antiferroelectric phase was determined to be Pbam. The structure was characterized by distortions of the ZrO6 octahedra which are smaller than in previous studies. Locally correlated displacements of Pb in the c direction develop with increasing temperature. The average magnitude was 0.06 Å at room temperature, 0.14 Å at T = 473 K and 0.20 Å in the intermediate phase at T = 508 K. The intermediate phase was characterized by in-plane antiferroelectric Pb displacements which produce 1\over 2{110} superlattice diffraction peaks. Above 473 K the local structure of PZ remains largely unchanged, in spite of the transitions in the long-range order from the antiferroelectric to the intermediate and to the paraelectric phases.

Chapter 16. Local Structure from Total Scattering and Atomic Pair Distribution Function (PDF) Analysis

Powder Diffraction ◽

10.1039/9781847558237-00464 ◽

2008 ◽

pp. 464-493 ◽

Cited By ~ 6

Author(s):

Simon Billinge

Keyword(s):

Distribution Function ◽

Local Structure ◽

Total Scattering ◽

Atomic Pair ◽

Improved Models for Metallic Nanoparticle Cores from Atomic Pair Distribution Function (PDF) Analysis

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b05897 ◽

2018 ◽

Vol 122 (51) ◽

pp. 29498-29506 ◽

Cited By ~ 16

Author(s):

Soham Banerjee ◽

Chia-Hao Liu ◽

Jennifer D. Lee ◽

Anton Kovyakh ◽

Viktoria Grasmik ◽

...

Keyword(s):

Distribution Function ◽

Metallic Nanoparticle ◽

Atomic Pair ◽

Structural Analysis of Ligand Protected Smaller Metallic Nanocrystals by Atomic Pair Distribution Function Under Precession Electron Diffraction

10.26434/chemrxiv.8859572.v1 ◽

2019 ◽

Author(s):

M. Mozammel Hoque ◽

Sandra Vergara ◽

Partha P. Das ◽

Daniel Ugarte ◽

Ulises Santiago ◽

...

Keyword(s):

Distribution Function ◽

Electron Diffraction ◽

Electron Diffraction Data ◽

Face Centered Cubic ◽

X Ray ◽

Atomic Pair ◽

Pdf Analysis ◽

Precession Electron Diffraction

Atomic pair distribution function (PDF) analysis has been widely used to investigate nanocrystalline and structurally disordered materials. Experimental PDFs retrieved from electron diffraction (ePDF) in transmission electron microscopy (TEM) represent an attractive alternative to traditional PDF obtained from synchrotron X-ray sources, when employed on minute samples. Nonetheless, the inelastic scattering produced by the large dynamical effects of electron diffraction may obscure the interpretation of ePDF. In the present work, precession electron diffraction (PED-TEM) has been employed to obtain the ePDF of two different sub-monolayer samples ––lipoic acid protected (~ 4.5 nm) and hexanethiolated(~ 4.2 nm, ~ 400-kDa core mass) gold nanoparticles––randomly oriented and measured at both liquid-nitrogen and room temperatures, with high dynamic-range detection of a CMOS camera. The electron diffraction data were processed to obtain ePDFs which were subsequently compared with PDF of different ideal structure-models. The results demonstrate that the PED-ePDF data is sensitive to different crystalline structures such as monocrystalline (truncated octahedra) versus multiply-twinned (decahedra, icosahedra) structuresof the face-centered cubic gold lattice. The results indicate that PED reduces the residual from 46% to 29%; in addition, the combination of PED and low temperature further reduced the residual to 23%, which is comparable to X-ray PDF analysis. Furthermore, the inclusion of PED resulted in a better estimation of the coordination number from ePDF. To the best of our knowledge, the precessed electron-beam technique (PED) has not been previously applied to nanoparticles for analysis by the ePDF method.

Understanding the properties of energy materials from their local structure

Acta Crystallographica Section A Foundations and Advances ◽

10.1107/s2053273314091396 ◽

2014 ◽

Vol 70 (a1) ◽

pp. C860-C860

Author(s):

Hyunjeong Kim

Keyword(s):

Structural Information ◽

Lithium Ion ◽

Structural Features ◽

Scattering Data ◽

Energy Materials ◽

X Ray ◽

Structure Probing ◽

Atomic Pair ◽

Numerous energy materials with improved properties often show nano- or heavily disordered structural features which are hardly characterized by the conventional crystallographic technique alone. By using the atomic pair distribution function (PDF) analysis [1]on X-ray and neutron total scattering data, we have investigated various energy materials to elucidate structural features closely linked to their properties. Some of the examples are heavily disordered V1-xTixH2 for hydrogen storage [2] and layered Li1.2Mn0.567Ni0.166Co0.067O2 cathode material for lithium ion batteries. These materials possess an intricate structure and could easily lead to misleading results if one relies on only one structure probing technique. In this talk, I will show how their structural information was extracted from the x-ray and neutron PDFs obtained at BL22XU at SPring-8 and NOVA at J-PARC, respectively and how it was used with information available from other techniques to understand the properties of these energy materials.

Probing the local structure of doped manganites using the atomic pair distribution function

Applied Physics A ◽

10.1007/s003390201846 ◽

2002 ◽

Vol 74 (0) ◽

pp. s1770-s1772 ◽

Cited By ~ 9

Author(s):

T. Proffen ◽

S.J.L. Billinge

Keyword(s):

Distribution Function ◽

Local Structure ◽

Atomic Pair ◽

Doped Manganites

Probing the Local Structure of Doped Manganites using the Atomic Pair Distribution Function

Acta Crystallographica Section A Foundations of Crystallography ◽

10.1107/s0108767300027434 ◽

2000 ◽

Vol 56 (s1) ◽

pp. s354-s354

Author(s):

Th. Proffen ◽

S. J. L. Billinge

Keyword(s):

Distribution Function ◽

Local Structure ◽

Atomic Pair ◽

Doped Manganites

Atomic Pair Distribution Function (PDF) Analysis of Ferroelectric Materials

Nihon Kessho Gakkaishi ◽

10.5940/jcrsj.54.155 ◽

2012 ◽

Vol 54 (3) ◽

pp. 155-158

Author(s):

Yasuhiro YONEDA

Keyword(s):

Distribution Function ◽

Ferroelectric Materials ◽

Atomic Pair ◽

Determination of The Local Atomic Structure of LA2-x(SR,BA)xCUO4 Materials From Neutron Powder Diffraction Data

MRS Proceedings ◽

10.1557/proc-376-523 ◽

1994 ◽

Vol 376 ◽

Cited By ~ 1

Author(s):

S. J. L. Billinge ◽

G. H. Kwei

Keyword(s):

Crystal Structure ◽

Powder Diffraction ◽

Local Structure ◽

High Temperature Superconductors ◽

Neutron Powder Diffraction ◽

Powder Diffraction Data ◽

Neutron Powder Diffraction Data ◽

ABSTRACTWe describe the use of neutron powder diffraction for studying the local structure of high-temperature superconductors. This is accomplished by carrying out a pair distribution function (PDF) analysis. This approach does not presume a periodic structure and allows short range deviations from perfect crystalline order to be observed. Data from a sample of La2CuO4 collected on two different diffractometers are compared to determine the degree of reproducibility of the results. It is found that the data reproduce very well; however, a model-PDF, fit to the data assuming the average crystal structure in the low-temperature-orthorhombic (LTO) phase, differs from the data in a number of significant ways. This is related to earlier observations that the local structure of the La1.875Ba0.125CuO4 compound differs from the average crystal structure.