Structural analysis of complex materials using the atomic pair distribution function — a practical guide

Proffen, Thomas; Billinge, Simon J. L.; Egami, T.; Louca, Despina

doi:10.1524/zkri.218.2.132.20664

Cited by 279 publications

(192 citation statements)

References 18 publications

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“…To understand the local-ordering behaviour, pair distribution function (PDF) analyses of the neutron diffraction data were carried out [40][41][42] . At room temperature (Fig.…”

Section: Room Temperature Microstructuresmentioning

confidence: 99%

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

et al. 2015

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The alloy-design strategy of combining multiple elements in near-equimolar ratios has shown great potential for producing exceptional engineering materials, often known as 'high-entropy alloys'. Understanding the elemental distribution, and, thus, the evolution of the configurational entropy during solidification, is undertaken in the present study using the Al 1.3 CoCrCuFeNi model alloy. Here we show that, even when the material undergoes elemental segregation, precipitation, chemical ordering and spinodal decomposition, a significant amount of disorder remains, due to the distributions of multiple elements in the major phases. The results suggest that the high-entropy alloy-design strategy may be applied to a wide range of complex materials, and should not be limited to the goal of creating single-phase solid solutions.

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“…To understand the local-ordering behaviour, pair distribution function (PDF) analyses of the neutron diffraction data were carried out [40][41][42] . At room temperature (Fig.…”

Section: Room Temperature Microstructuresmentioning

confidence: 99%

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

et al. 2015

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“…Alternatively one derives the pair distribution function (PDF) from the diffraction data, 4 thus facilitating the study of size, correlated atomic motion, 5 short-to medium-range order, 6 and other phenomena more apparent with a real-space treatment.…”

mentioning

confidence: 99%

Pair distribution function and structure factor of spherical particles

2006

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The availability of neutron spallation-source instruments that provide total scattering powder diffraction has led to an increased application of real-space structure analysis using the pair distribution function. Currently, the analytical treatment of finite size effects within pair distribution refinement procedures is limited. To that end, an envelope function is derived which transforms the pair distribution function of an infinite solid into that of a spherical particle with the same crystal structure. Distributions of particle sizes are then considered, and the associated envelope function is used to predict the particle size distribution of an experimental sample of gold nanoparticles from its pair distribution function alone. Finally, complementing the wealth of existing diffraction analysis, the peak broadening for the structure factor of spherical particles, expressed as a convolution derived from the envelope functions, is calculated exactly for all particle size distributions considered, and peak maxima, offsets, and asymmetries are discussed.LA-UR 05-8264

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“…15 In the example shown in Fig. 1a, the carbon composite is composed of two phases, the first consisting of crystalline (graphitic) nanoparticles shown in gray and the second consisting of amorphous carbon, represented as fragments of graphene shown in blue.…”

Section: Nature Of the Decompositionmentioning

confidence: 99%

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

Oyedele

McNutt

Rios

et al. 2016

JOM

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Interpreting the results of scattering data for complex materials with a hierarchical structure in which at least one phase is amorphous presents a significant challenge. Often the interpretation relies on the use of large-scale molecular dynamics (MD) simulations, in which a structure is hypothesized and from which a radial distribution function (RDF) can be extracted and directly compared against an experimental RDF. This computationally intensive approach presents a bottleneck in the efficient characterization of the atomic structure of new materials. Here, we propose and demonstrate an approach for a hierarchical decomposition of the RDF in which MD simulations are replaced by a combination of tractable models and theory at the atomic scale and the mesoscale, which when combined yield the RDF. We apply the procedure to a carbon composite, in which graphitic nanocrystallites are distributed in an amorphous domain. We compare the model with the RDF from both MD simulation and neutron scattering data. This procedure is applicable for understanding the fundamental processing-structure-property relationships in complex magnetic materials.

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Structural analysis of complex materials using the atomic pair distribution function — a practical guide

Cited by 279 publications

References 18 publications

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

Deviation from high-entropy configurations in the atomic distributions of a multi-principal-element alloy

Pair distribution function and structure factor of spherical particles

Hierarchical Model for the Analysis of Scattering Data of Complex Materials

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