XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles

Neverov, V.S.

doi:10.1016/j.softx.2017.01.004

Cited by 13 publications

(12 citation statements)

References 8 publications

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“…The powder WAXS diagram is calculated using Debye formula (Equation 1 ) 58 : where the sum runs over all pairs of atoms in the nanotube, R ij being the distance between atoms i and j , f i ( Q ) and f j ( Q ) being the associated to scattering factors. Intensity calculations have been speed up using highly parallel calculation on GPUs 59 . On a regular laptop GPU (Nvidia GTX 860m), it takes about 1 h to fulfill a fitting procedure, i.e., to compute 2200 WAXS diagrams of 2048 Q-points from a structure comprising between 2840 and 5240 atoms depending on the value of N .…”

Section: Resultsmentioning

confidence: 99%

Structural resolution of inorganic nanotubes with complex stoichiometry

et al. 2018

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Determination of the atomic structure of inorganic single-walled nanotubes with complex stoichiometry remains elusive due to the too many atomic coordinates to be fitted with respect to X-ray diffractograms inherently exhibiting rather broad features. Here we introduce a methodology to reduce the number of fitted variables and enable resolution of the atomic structure for inorganic nanotubes with complex stoichiometry. We apply it to recently synthesized methylated aluminosilicate and aluminogermanate imogolite nanotubes of nominal composition (OH)3Al2O3Si(Ge)CH3. Fitting of X-ray scattering diagrams, supported by Density Functional Theory simulations, reveals an unexpected rolling mode for these systems. The transferability of the approach opens up for improved understanding of structure–property relationships of inorganic nanotubes to the benefit of fundamental and applicative research in these systems.

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Section: Resultsmentioning

confidence: 99%

Structural resolution of inorganic nanotubes with complex stoichiometry

et al. 2018

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“…The various defects (only one will be reported here) and stacking configurations were modelled by first constructing crystallite models with MATLAB ® , and then by calculating the related X-ray diffractograms using the highly parallelized XaNSoNS freeware [34] with the ultimate goal to find a diffractogram that matches the experimental profiles.…”

Section: Modelling the X-ray Diffraction Peak At 2θ ≈ 13 •mentioning

confidence: 99%

The X-ray, Raman and TEM Signatures of Cellulose-Derived Carbons Explained

Mubari

Beguerie

Monthioux

et al. 2022

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Structural properties of carbonized cellulose were explored to conjugate the outcomes from various characterization techniques, namely X-ray diffraction (XRD), Raman spectroscopy, and high-resolution transmission electron microscopy. All these techniques have evidenced the formation of graphene stacks with a size distribution. Cellulose carbonized at 1000 and 1800 °C at a heating rate of 2 °C/min showed meaningful differences in Raman spectroscopy, whereas in XRD, the differences were not well pronounced, which implies that the crystallite sizes calculated by each technique have different significations. In the XRD patterns, the origin of a specific feature at a low scattering angle commonly reported in the literature but poorly explained so far, was identified. The different approaches used in this study were congruous in explaining the observations that were made on the cellulose-derived carbon samples. The remnants of the basic structural unit (BSU) are developed during primary carbonization. Small graphene-based crystallites inherited from the BSUs, which formerly developed during primary carbonization, were found to coexist with larger ones. Even if the three techniques give information on the average size of graphenic domains, they do not see the same characteristics of the domains; hence, they are not identical, nor contradictory but complementary. The arguments developed in the work to explain which characteristics are deduced from the signal obtained by each of the three characterization techniques relate to physics phenomena; hence, they are quite general and, therefore, are valid for all kind of graphenic materials.

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“…considering a wavelength of 0.01nm [17]. Typically 10 6 atoms have been considered for a bilayer domain and 2x10 6 atoms for a 4-layer domain.…”

Section: Electron Diffraction Patterns Have Been Calculated Using Thementioning

confidence: 99%

Towards a better understanding of the structure of diamanoïds and diamanoïd/graphene hybrids

Piazza

Monthioux

Puech

et al. 2020

Carbon

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Hot-filament process was recently employed to convert, totally or partially, few-layer graphene (FLG) with Bernal stacking into crystalline sp 3 -C sheets at low pressure. Those materials constitute new synthetic carbon nanoforms. The result reported earlier relies on Raman spectroscopy and Fourier transform infrared microscopy. As soon as the number of graphene layers in the starting FLG is higher than 2-3, the sp 2 -C to sp 3 -C conversion tends to be partial only. We hereby report new evidences confirming the sp 2 -C to sp 3 -C conversion from electron diffraction at low energy, Raman spectroscopy and Density Functional Theory (DFT) calculations. Partial sp 2 -C to sp 3 -C conversion generates couples of twisted, superimposed coherent domains (TCD), supposedly because of stress relaxation, which are evidenced by electron diffraction and Raman spectroscopy.TCDs come with the occurrence of a twisted bilayer graphene feature located at the interface between the upper diamanoïd domain and the non-converted graphenic domain underneath, as evidenced by a specific Raman signature consistent with the literature. DFT calculations show that the up-to-now poorly understood Raman T peak originates from a sp 2 -C-sp 3 -C mixt layer located between a highly hydrogenated sp 3 -C surface layer and an underneath graphene layer.

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XaNSoNS: GPU-accelerated simulator of diffraction patterns of nanoparticles

Cited by 13 publications

References 8 publications

Structural resolution of inorganic nanotubes with complex stoichiometry

Structural resolution of inorganic nanotubes with complex stoichiometry

The X-ray, Raman and TEM Signatures of Cellulose-Derived Carbons Explained

Towards a better understanding of the structure of diamanoïds and diamanoïd/graphene hybrids

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