Revealing phase boundaries by weighted parametric structural refinement
Marlton, Frederick ; Checchia, Stefano LU
and Daniels, John
(2019)
In Journal of Synchrotron Radiation
26.
p.1638-1643
- Abstract
Parametric Rietveld refinement from powder diffraction data has been utilized in a variety of situations to understand structural phase transitions of materials in situ. However, when analysing data from lower-resolution two-dimensional detectors or from samples with overlapping Bragg peaks, such transitions become difficult to observe. In this study, a weighted parametric method is demonstrated whereby the scale factor is restrained via an inverse tan function, making the phase boundary composition a refinable parameter. This is demonstrated using compositionally graded samples within the lead-free piezoelectric (BiFeO3)x (Bi0.5K0.5TiO3)y... (More)
Parametric Rietveld refinement from powder diffraction data has been utilized in a variety of situations to understand structural phase transitions of materials in situ. However, when analysing data from lower-resolution two-dimensional detectors or from samples with overlapping Bragg peaks, such transitions become difficult to observe. In this study, a weighted parametric method is demonstrated whereby the scale factor is restrained via an inverse tan function, making the phase boundary composition a refinable parameter. This is demonstrated using compositionally graded samples within the lead-free piezoelectric (BiFeO3)x (Bi0.5K0.5TiO3)y (Bi0.5Na0.5TiO3)1-x-y and (Bi0.5Na0.5TiO3)x (BaTiO3) 1-x systems. This has proven to be an effective method for diffraction experiments with relatively low resolution, weak peak splitting or compositionally complex multiphase samples.
(Less)
- author
- Marlton, Frederick
; Checchia, Stefano
LU
and Daniels, John
- organization
- publishing date
- 2019-09
- type
- Contribution to journal
- publication status
- published
- subject
- keywords
- ferroelectrics, parametrics, powder diffraction, Rietveld refinement
- in
- Journal of Synchrotron Radiation
- volume
- 26
- pages
- 6 pages
- publisher
- International Union of Crystallography
- external identifiers
-
- pmid:31490154
- scopus:85071743620
- ISSN
- 0909-0495
- DOI
- 10.1107/S1600577519007902
- language
- English
- LU publication?
- yes
- id
- dd461dbe-e944-4653-9ca9-27c32afc1cd0
- date added to LUP
- 2022-04-01 14:50:18
- date last changed
- 2024-03-21 06:52:31
@article{dd461dbe-e944-4653-9ca9-27c32afc1cd0,
abstract = {{<p>Parametric Rietveld refinement from powder diffraction data has been utilized in a variety of situations to understand structural phase transitions of materials in situ. However, when analysing data from lower-resolution two-dimensional detectors or from samples with overlapping Bragg peaks, such transitions become difficult to observe. In this study, a weighted parametric method is demonstrated whereby the scale factor is restrained via an inverse tan function, making the phase boundary composition a refinable parameter. This is demonstrated using compositionally graded samples within the lead-free piezoelectric (BiFeO<sub>3</sub>)<sub>x</sub> (Bi<sub>0.5</sub>K<sub>0.5</sub>TiO<sub>3</sub>)<sub>y</sub> (Bi<sub>0.5</sub>Na<sub>0.5</sub>TiO<sub>3</sub>)<sub>1-x-y</sub> and (Bi<sub>0.5</sub>Na<sub>0.5</sub>TiO<sub>3</sub>)<sub>x</sub> (BaTiO<sub>3</sub>) 1-x systems. This has proven to be an effective method for diffraction experiments with relatively low resolution, weak peak splitting or compositionally complex multiphase samples.</p>}},
author = {{Marlton, Frederick and Checchia, Stefano and Daniels, John}},
issn = {{0909-0495}},
keywords = {{ferroelectrics; parametrics; powder diffraction; Rietveld refinement}},
language = {{eng}},
pages = {{1638--1643}},
publisher = {{International Union of Crystallography}},
series = {{Journal of Synchrotron Radiation}},
title = {{Revealing phase boundaries by weighted parametric structural refinement}},
url = {{http://dx.doi.org/10.1107/S1600577519007902}},
doi = {{10.1107/S1600577519007902}},
volume = {{26}},
year = {{2019}},
}