Revealing phase boundaries by weighted parametric structural refinement

Frederick Marlton; Stefano Checchia; John Daniels

doi:10.1107/S1600577519007902

Revealing phase boundaries by weighted parametric structural refinement

Frederick Marlton, Stefano Checchia, John Daniels

MAX IV Laboratory

Research output: Contribution to journal › Article › peer-review

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 (Bi_0.5K_0.5TiO₃)_y (Bi_0.5Na_0.5TiO₃)_1-x-y and (Bi_0.5Na_0.5TiO₃)_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.

Original language	English
Pages (from-to)	1638-1643
Number of pages	6
Journal	Journal of Synchrotron Radiation
Volume	26
DOIs	https://doi.org/10.1107/S1600577519007902
Publication status	Published - 2019 Sept

Subject classification (UKÄ)

Condensed Matter Physics
Inorganic Chemistry

Free keywords

ferroelectrics
parametrics
powder diffraction
Rietveld refinement

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10.1107/S1600577519007902

Cite this

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title = "Revealing phase boundaries by weighted parametric structural refinement",

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 (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.",

keywords = "ferroelectrics, parametrics, powder diffraction, Rietveld refinement",

author = "Frederick Marlton and Stefano Checchia and John Daniels",

year = "2019",

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doi = "10.1107/S1600577519007902",

language = "English",

volume = "26",

pages = "1638--1643",

journal = "Journal of Synchrotron Radiation",

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publisher = "International Union of Crystallography",

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TY - JOUR

T1 - Revealing phase boundaries by weighted parametric structural refinement

AU - Marlton, Frederick

AU - Checchia, Stefano

AU - Daniels, John

PY - 2019/9

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AB - 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.

KW - ferroelectrics

KW - parametrics

KW - powder diffraction

KW - Rietveld refinement

U2 - 10.1107/S1600577519007902

DO - 10.1107/S1600577519007902

M3 - Article

C2 - 31490154

AN - SCOPUS:85071743620

SN - 0909-0495

VL - 26

SP - 1638

EP - 1643

JO - Journal of Synchrotron Radiation

JF - Journal of Synchrotron Radiation

ER -

Revealing phase boundaries by weighted parametric structural refinement

Abstract

Subject classification (UKÄ)

Free keywords

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