Fitting EXAFS data using molecular dynamics outputs and a histogram approach

Price, Stephen W. T.; Zonias, Nicholas; Skylaris, Chris‐Kriton; Hyde, Timothy I.; Ravel, Bruce; Russell, Andrea E.

doi:10.1103/physrevb.85.075439

Cited by 44 publications

(49 citation statements)

References 48 publications

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“…Both methods estimate particle size based on the experimental data; furthermore, EXAFS derived particle sizes are based on an assumed model to match the coordination number. It has been noted that when cross‐correlating EXAFS with other techniques, in particular TEM and XRD, EXAFS gives smaller sizes …”

Section: Resultsmentioning

confidence: 99%

Structure of Nano‐sized CeO₂ Materials: Combined Scattering and Spectroscopic Investigations

et al. 2016

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The structure of several nano-sized ceria, CeO , systems was investigated using neutron and X-ray diffraction and X-ray absorption spectroscopy. Whilst both diffraction and total pair distribution functions (PDFs) revealed that in all of the samples the occupancy of both Ce and O are very close to the ideal stoichiometry, the analysis using Reverse Monte Carlo technique revealed significant disorder around oxygen atoms in the nano-sized ceria samples in comparison to the highly crystalline NIST standard. In addition, the analysis revealed that the main differences observed in the pair correlations from various X-ray and neutron diffraction techniques were attributable to the particle size of the CeO prepared by the reported three methods. Furthermore, detailed analysis of the Ce L - and K-edge EXAFS data support this finding; in particular the decrease in higher shell coordination numbers with respect to the NIST standard, is attributed to differences in particle size.

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Section: Resultsmentioning

confidence: 99%

Structure of Nano‐sized CeO₂ Materials: Combined Scattering and Spectroscopic Investigations

et al. 2016

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“…More general solutions to the characterisation of the distance distributions in structurally disordered systems are based on more refined data analysis procedures, such as regularisation methods, [29][30][31] on the support of molecular dynamics simulations, [32][33][34] or on Reverse Monte Carlo (RMC) simulations. 23,35,36 One advantage of such procedures is the possibility of simultaneously analysing the results of different experimental techniques.…”

Section: Introductionmentioning

confidence: 99%

Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

Fornasini

Grisenti

Dapiaggi

et al. 2017

The Journal of Chemical Physics

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Extended X-ray absorption fine structure (EXAFS) is a powerful probe of the distribution of nearest-neighbour distances around selected atomic species. We consider here the effect of vibrational disorder in crystals. The potential of EXAFS for the accurate evaluation of the coefficient of bond thermal expansion and its temperature dependence is discussed, with the aim of stimulating and facilitating the comparison with the results from total scattering experiments. The meaning of the distribution asymmetry in crystals and its connection with the effective potential anharmonicity and the bond expansion is quantitatively explored by comparing the results for a number of different systems. The extent of the relative atomic vibrations perpendicular to the bond direction and the perpendicular to parallel anisotropy are correlated with the extent of lattice negative thermal expansion as well as with the ionic mobility in superionic crystals.

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“…The first uses of the MD simulations for the interpretation of EXAFS spectra date back to nineties of the last century [8,9,10,11]. More recently the approach was widely applied to disordered [12,13,14,15,16,17,18,19], nanosized [20,21,22,23,24,25,26,27] and crystalline [20,28,29,30,31,32,33,34] materials. The possibility to use EXAFS spectra for the validation of interatomic potentials was demonstrated in [28,35,36].…”

Section: Introductionmentioning

confidence: 99%

Advanced approach to the local structure reconstruction and theory validation on the example of the W L₃-edge extended x-ray absorption fine structure of tungsten

Jonane

Anspoks

Kuzmin

2018

Modelling Simul. Mater. Sci. Eng.

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Abstract. Atomistic simulations of the experimental W L 3 -edge extended X-ray absorption fine structure (EXAFS) of bcc tungsten at T = 300 K were performed using classical molecular dynamics (MD) and reverse Monte Carlo (RMC) methods. The MD-EXAFS method based on the results of MD simulations allowed us to access the structural information, encoded in EXAFS, beyond the first coordination shell and to validate the accuracy of two interaction potential models -the embedded atom model potential and the second nearest-neighbor modified embedded atom method potential. The RMC-EXAFS method was used for more elaborate analysis of the EXAFS data giving access to thermal disorder effects. The results of both methods suggest that the correlation in atomic motion in bcc tungsten becomes negligible above 8Å. This fact allowed us to use the EXAFS data to determine not only mean-square relative displacements of atomic W-W pair motion but also mean-square displacements of individual tungsten atoms, which are usually accessible from diffraction data only.

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Fitting EXAFS data using molecular dynamics outputs and a histogram approach

Cited by 44 publications

References 48 publications

Structure of Nano‐sized CeO₂ Materials: Combined Scattering and Spectroscopic Investigations

Structure of Nano‐sized CeO₂ Materials: Combined Scattering and Spectroscopic Investigations

Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

Advanced approach to the local structure reconstruction and theory validation on the example of the W L₃-edge extended x-ray absorption fine structure of tungsten

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Fitting EXAFS data using molecular dynamics outputs and a histogram approach

Cited by 44 publications

References 48 publications

Structure of Nano‐sized CeO2 Materials: Combined Scattering and Spectroscopic Investigations

Structure of Nano‐sized CeO2 Materials: Combined Scattering and Spectroscopic Investigations

Nearest-neighbour distribution of distances in crystals from extended X-ray absorption fine structure

Advanced approach to the local structure reconstruction and theory validation on the example of the W L3-edge extended x-ray absorption fine structure of tungsten

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Product

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Structure of Nano‐sized CeO₂ Materials: Combined Scattering and Spectroscopic Investigations

Structure of Nano‐sized CeO₂ Materials: Combined Scattering and Spectroscopic Investigations

Advanced approach to the local structure reconstruction and theory validation on the example of the W L₃-edge extended x-ray absorption fine structure of tungsten