Numerical Evaluation of X-Ray Absorption Factors for Cylindrical Samples and Annular Sample Cells

Paalman, H. H.; Pings, C. J.

doi:10.1063/1.1729034

Cited by 556 publications

(225 citation statements)

References 2 publications

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“…To extract the structure factor, S(q), standard procedures were applied for the measured intensity, including corrections for the self-absorption [13], the multiple scattering [14], the inelasticity [15] and the incoherent scattering [16]. The normalization was completed by using the data of a vanadium rod measured in the similar manner as the sample.…”

Section: Methodsmentioning

confidence: 99%

Liquid structure of Rb–Hg alloys studied by neutron diffraction

Mizuno¹,

Itami²,

Ferlat³

et al. 2007

Journal of Non-Crystalline Solids

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The structures of liquid Hg-Rb alloys were studied as a function of composition with neutron diffraction. In the intermediate Rb concentration range, the obtained structure factors show a small prepeak, which may be evidence of the formation of Hg polyanion units in liquids. The reverse Monte Carlo (RMC) analysis was applied to separate the total radial distribution function into corresponding partial radial distribution functions. Up to 10 at.% Rb, no obvious changes are found for the first peak position of the partial radial distribution functions of the Hg-Hg pair and that of the Hg-Rb pair. Above 20 at. % Rb, the increase of the first peak position between the Hg-Rb pairs appears. At 60 at. % Rb, the nearest neighbor distance between Hg and Hg shows the closest value in the concentration range studied. These results indicate that with the proceeding of charge transfer the solvation structure in the dilute Rb concentration range changes into the structure containing the polyanion formation, composed of Hg species.

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Section: Methodsmentioning

confidence: 99%

Liquid structure of Rb–Hg alloys studied by neutron diffraction

Mizuno¹,

Itami²,

Ferlat³

et al. 2007

Journal of Non-Crystalline Solids

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“…Neutron real space data were processed by regrouping repeated scans of the D4c detectors over the available range of scattering angles in the reciprocal space. For each sample, empty container and sample environment contributions were subtracted from the raw data, taking into account absorption effects [28] as well as the incoherent-scattering contribution. A standard multiple-scattering [29] and Placzeck [30] corrections were applied.…”

Section: Real Space Analysismentioning

confidence: 99%

Local disorder in yttrium doped ceria (Ce_1−xY_xO_2−x/2) probed by joint X-ray and Neutron Powder Diffraction

Coduri

Scavini

Allieta

et al. 2012

J. Phys.: Conf. Ser.

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“…The scattered intensity was measured with the interval of 0.5 and 1 nm Ϫ1 , respectively for QϽ60 nm Ϫ1 and for Q Ͼ60 nm Ϫ1 . The counting time of scattered neutrons was typically 8 -12 h. Neutron scattering intensities were converted into the structure factor, S(Q), by using standard procedures, which includes subtraction of cell intensities, corrections for absorption, 44 multiple scattering effect, 45 and inelastic effect.…”

Section: Neutron Scattering Experimentsmentioning

confidence: 99%

Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation: A comparison to liquid Pb

Itami

Munejiri²,

Masaki³

et al. 2003

Phys. Rev. B

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The structure of liquid Sn was studied by neutron scattering experiments in the widest temperature range that was ever performed. Though, on increasing temperature, the existence of the shoulder in the structure factor, S(Q), becomes less clear in the change of the overall shape of the S(Q), the structure related to this shoulder seems to be present even at 1873 K. The first-principle molecular-dynamics ͑FPMD͒ simulation was performed for the first time for liquid Sn by using the cell size of 64 particles. The calculated results well reproduced S(Q) obtained by the neutron experiments. The angle distribution, g (3) (,r c ), was evaluated for the angle between vectors from centered atom to other two atoms in spheres of cutoff radii r c 's. The g (3) (,r c ) shows that, with the decrease of r c from 0.4 to 0.3 nm, a rather sharp peak around 60°disappears and only a broad peak around 100°remains; the former peak may be derived from the feature of the closely packed structures and the latter one is close to the tetrahedral angle of 109°. In addition, the coordination number, n, of liquid Sn counted within the sphere of r c ϭ0.3 nm is found to be 2-3 and does not change with the increase of temperature even up to 1873 K. These facts indicate that at least the fragment of the tetrahedral unit may be essentially kept even at 1873 K for liquid Sn. For comparison, the FPMD simulation was performed for the first time also for liquid Pb. No sign of the existence of the tetrahedral structure was observed for liquid Pb. Unfortunately, the self-diffusion coefficients, D's, obtained from this FPMD for liquid Sn do not agree with those obtained by the microgravity experiments though the structure factors, S(Q)'s, are well reproduced. To remove the limitation of the small cell size of the FPMD, the classical molecular-dynamics simulations with a cell size of 2197 particles were performed by incorporating the present experimental structural information of liquid Sn. Obtained D's are in good agreement with the microgravity data.

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Numerical Evaluation of X-Ray Absorption Factors for Cylindrical Samples and Annular Sample Cells

Cited by 556 publications

References 2 publications

Liquid structure of Rb–Hg alloys studied by neutron diffraction

Liquid structure of Rb–Hg alloys studied by neutron diffraction

Local disorder in yttrium doped ceria (Ce_1−xY_xO_2−x/2) probed by joint X-ray and Neutron Powder Diffraction

Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation: A comparison to liquid Pb

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Numerical Evaluation of X-Ray Absorption Factors for Cylindrical Samples and Annular Sample Cells

Cited by 556 publications

References 2 publications

Liquid structure of Rb–Hg alloys studied by neutron diffraction

Liquid structure of Rb–Hg alloys studied by neutron diffraction

Local disorder in yttrium doped ceria (Ce1−xYxO2−x/2) probed by joint X-ray and Neutron Powder Diffraction

Structure of liquid Sn over a wide temperature range from neutron scattering experiments and first-principles molecular dynamics simulation: A comparison to liquid Pb

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Product

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Local disorder in yttrium doped ceria (Ce_1−xY_xO_2−x/2) probed by joint X-ray and Neutron Powder Diffraction