Investigating pair distribution function use in analysis of nanocrystalline hydroxyapatite and carbonate‐substituted hydroxyapatite

Hydroxyapatite (HA) is a complex material, which is often nanocrystalline when found within a biological setting. This work has directly compared the structural characteristics derived from data collected using a conventional laboratory‐based X‐ray diffractometer with those collected from a dedicate...

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Bibliographic Details
Published in:Acta crystallographica. Section C, Crystal structure communications Crystal structure communications, 2022-05, Vol.78 (5), p.271-279
Main Authors: Arnold, Emily L., Keeble, Dean S., Evans, J. P. O., Greenwood, Charlene, Rogers, Keith D.
Format: Article
Language:English
Subjects:
Biomedical materials
bone mineral
Carbonates - chemistry
carbonate‐substituted hydroxyapatite
Carbonation
Crystallography, X-Ray
Diamonds
Distribution functions
Durapatite - chemistry
Evaluation
Hydrogen Bonding
Hydroxyapatite
Laboratories
Light sources
Nanocrystals
pair distribution function
powder diffraction
total scattering
X-Ray Diffraction
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Summary:Hydroxyapatite (HA) is a complex material, which is often nanocrystalline when found within a biological setting. This work has directly compared the structural characteristics derived from data collected using a conventional laboratory‐based X‐ray diffractometer with those collected from a dedicated pair distribution function (PDF) beamline at Diamond Light Source. In particular, the application of PDF analysis methods to carbonated HA is evaluated. 20 synthetic samples were measured using both X‐ray diffraction (XRD) and PDFs. Both Rietveld refinement (of laboratory XRD data) and real‐space refinement (of PDF data) were used to analyse all samples. The results of Rietveld and real‐space refinements were compared to evaluate their application to crystalline and nanocrystalline hydroxyapatite. Significant relationships were observed between real‐space refinement parameters and increasing carbonate substitution. Understanding the local order of synthetic hydroxyapatite can benefit several fields, including both biomedical and clinical settings. Hydroxyapatite is a complex material, which is often nanocrystalline and substituted within a biological setting. Both long‐range and local structures were interrogated with X‐ray diffraction and X‐ray total scattering.
ISSN:2053-2296
0108-2701
2053-2296
1600-5759
DOI:10.1107/S2053229622003400