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Extracting Interface Correlations from the Pair Distribution Function of Composite Materials

preprint
submitted on 26.03.2021, 14:56 and posted on 29.03.2021, 10:08 by Harry Geddes, Henry D. Hutchinson, Alex R Ha, Nicholas P. Funnell, Andrew Goodwin

Using a non-negative matrix factorisation (NMF) approach, we show how the pair distribution function (PDF) of complex mixtures can be deconvolved into the contributions from the individual phase components and also the interface between phases. Our focus is on the model system Fe||Fe3O4. We establish proof-of-concept using idealised PDF data generated from established theory-driven models of the Fe||Fe3O4 interface. Using X-ray PDF measurements for corroded Fe samples, and employing our newly-developed NMF analysis, we extract the experimental interface PDF (‘iPDF’) for this same system. We find excellent agreement between theory and experiment. The implications of our results in the broader context of interface characterisation for complex functional materials are discussed.

Funding

Solving the nanostructure problem: Understanding, exploiting and designing functional disordered materials

European Research Council

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The Complexity Revolution: Exploiting Unconventional Order in Next-Generation Materials Design

European Research Council

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The Faraday Institution

Engineering and Physical Sciences Research Council

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History

Email Address of Submitting Author

harold.geddes@chem.ox.ac.uk

Institution

University of Oxford

Country

United Kingdom

ORCID For Submitting Author

0000-0001-7296-3672

Declaration of Conflict of Interest

no conflict of interest

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