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...
Many important functional materials are complex mixtures that derive their properties from the interplay of various individual component phases. In each case, the interfaces between phases are a crucial component in their own right, since they are the point at which much of the key chemistry (and/or physics) takes place [1, 2]. By their very nature, interfaces are notoriously more difficult to characterise than the bulk phases they connect; and the process of translating experimental measurements into a picture of atomicscale structure remains a significant general challenge [3]. Here we explore the possibility that pair distribution function (PDF) measurements offer sensitivity to interface structure in a way that is strongly complementary to existing experimental and computational approaches.
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<p>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.
</p>
</div>
</div>
</div>
<div>
<div>
<div>
<p>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.
</p>
</div>
</div>
</div>
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