Measuring Correlated Atomic Motion Using X-ray Diffraction

Jeong, I.-K.; Proffen, Thomas; Mohiuddin-Jacobs, F.; Billinge, Simon J. L.

doi:10.1021/jp9836978

Cited by 138 publications

(116 citation statements)

References 10 publications

(17 reference statements)

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“…[61,62] For a given initial structure model, set of structural parameters can be refined such as unit cell parameters, anisotropic atomic displacement parameters (ADPs), site occupancy level and the fractional coordinate of allowed general positions, beside particle diameter parameter in case of nanoparticle PDF study. Also, set of non-structural parameters can be refined such correction for the finite instrumental resolution, (s Q ), low-r correlated motion peak sharpening factor (d), [63,64] and scale factor. In nanostructure PDF refinement, the finite instrumental resolution and particle diameter parameters are highly correlated, [28] so in practice, it is highly recommended to choose which one to refine while fixing the other.…”

Section: Resultsmentioning

confidence: 99%

Total scattering atomic pair distribution function: new methodology for nanostructure determination

Masadeh

2016

Journal of Experimental Nanoscience

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The conventional X-ray diffraction (XRD) methods probe for the presence of long-range order towards a solution of the average crystal structure. Experimentally, structural information about longrange, periodic atomic ordering is reflected in the Bragg scattering while local atomic structural deviations from the average structure mainly affect the diffuse scattering intensities. In order to obtain structural information about both average and local atomic structures, a technique that takes in account both Bragg and diffuse scattering needs to be employed, such as the total scattering atomic pair distribution function (PDF) technique. This article introduces a PDF-based methodology that can be applied to extract precise structural information about nanoparticles such as the size of the crystalline core region, the degree of crystallinity, the atomic structure of the core region, local bonding, and the degree of the internal disorder, as a function of the nanoparticle diameter. This article sheds light on a new PDF-based methodology that can yield precise quantitative structural information about small nanocrystals from XRD data, and also describes the essential aspects of this proposed methodology as well as its great potential. This method is generally applicable to the characterisation of the nanoscale solid, many of which may exhibit complex disordered structure.

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Section: Resultsmentioning

confidence: 99%

Total scattering atomic pair distribution function: new methodology for nanostructure determination

Masadeh

2016

Journal of Experimental Nanoscience

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“…Table A2 gives the parameter values used to simulate the effects of thermal motion for the simulations of T(r). The root mean square (RMS) variation, , in the distance between two atoms l and l, varies with interatomic distance, due to the effect of correlated thermal motion [64]. For example, if two atoms are bonded then they tend to move as a pair, and so there is a smaller amount of thermal variation in their separation.…”

Section: Appendix 2: Broadening For T(r) Simulationsmentioning

confidence: 99%

Alkali environments in tellurite glasses

Barney

Hannon

Holland

et al. 2015

Journal of Non-Crystalline Solids

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Neutron diffraction measurements are reported for five binary alkali tellurite glasses, xM2O·(100-x)TeO2 (containing 10 and 20 mol% K2O, 10 and 19 mol% Na2O, and 20 mol% 7 Li2O), together with 23 Na MAS NMR measurements for the sodium containing glasses.Differences between neutron correlation functions are used to extract information about the local environments of lithium and sodium. The Na-O bond length is 2.37(1) Å and the average Na-O coordination number, nNaO, decreases from 5.2(2) for x=10 mol% Na2O to 4.6(1) for x=19 mol% Na2O. The average Li-O coordination number, nLiO, is 3.9(1) for the glass with x=20 mol% Li2O and the Li-O bond length is 2.078(2) Å. As x increases from 10 to 19 mol% Na2O, the 23 Na MAS NMR peak moves downfield, confirming an earlier report of a correlation of peak position with sodium coordination number. The close agreement of the maximum in the Te-O bond distribution for sodium and potassium tellurite glasses of the same composition, coupled with the extraction of reasonable alkali coordination numbers using isostoichiometric differences, gives strong evidence that the tellurium environment in alkali tellurites is independent of the size of the modifier cation used.

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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.…”

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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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Measuring Correlated Atomic Motion Using X-ray Diffraction

Cited by 138 publications

References 10 publications

Total scattering atomic pair distribution function: new methodology for nanostructure determination

Total scattering atomic pair distribution function: new methodology for nanostructure determination

Alkali environments in tellurite glasses

Pair distribution function and structure factor of spherical particles

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