X‐Ray Diffraction from Glass

Benmore, C. J.

doi:10.1002/9781119051862.ch6

Cited by 13 publications

(10 citation statements)

References 72 publications

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“…The S ( Q ) based on the simulations was compared to that obtained from XRS data for glass samples to validate the local structure of the simulated glass. The simulation curve was obtained using the method described by Benmore, , whereby each of the individual partial structure factors were weighted by their appropriate Q -dependent X-ray weighting factor and summed together. For Q > 5, the S ( Q ) plot provides excellent match, indicating that ab initio MD captures the local structure (SRO) accurately.…”

Section: Results and Discussionmentioning

confidence: 99%

Molecular Dynamics Modeling of the Structure and Na⁺-Ion Transport in Na₂S + SiS₂ Glassy Electrolytes

et al. 2018

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Solid-state sodium batteries, a relatively safe and potentially cost-effective energy-storage technology, have attracted increasing scientific attention recently for application in stationary grid-scale energy storage. Identifying solid electrolytes with high electrochemical stability and high Na-ion conductivity at room temperature is critically important to enable high energy densities with enhanced rate capabilities. We evaluated sodium sulfide-silicon sulfide, xNaS + (1- x)SiS, glasses as potential glassy solid electrolytes (GSEs) using molecular dynamics (MD) simulations. We employed ab initio MD to determine ion conduction mechanisms, to calculate energy barriers for ion hops, and to correlate these to the local short-range structure of 0.50NaS + 0.50SiS glass. To simulate much larger systems for accurately calculating the ionic conductivity, we parameterized empirical Buckingham-type potential and performed classical MD simulations. After validating these calculations by comparing the structure obtained from MD to that from X-ray scattering data, we calculated the ionic conductivity of these glasses for the range of 0.33 ≤ x ≤ 0.67 compositions. The calculated ionic conductivities at room temperature were in the range of ∼10 S/cm for the x = 0.50 composition and increased significantly with sodium sulfide ( x) content. These calculations provide theoretical insights into the role of NaS content on the ionic conductivity of GSEs aiding in the selection of specific compositions to enhance the ionic conductivity.

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Section: Results and Discussionmentioning

confidence: 99%

Molecular Dynamics Modeling of the Structure and Na⁺-Ion Transport in Na₂S + SiS₂ Glassy Electrolytes

et al. 2018

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“…Dedicated WAXS measurements were conducted at Sector 6‐ID‐D in a configuration optimized for a large

{Q_{max}}

(0.4 < Q < 25 Å −1 ), which provides high resolution in the real‐space pair distribution functions (PDFs) for an analysis of atomic structure 33,34 . Glass beads were mounted on polyimide tape in a transmission geometry, and the intensity of diffracted 100 keV X‐rays was measured with an area detector (Varex 4343CT) at a sample‐to‐detector distance of ∼340 mm.…”

Section: Experimental Methodsmentioning

confidence: 99%

Revisiting metastable immiscibility in SiO₂–Al₂O₃: Structure and phase separation of supercooled liquids and glasses

et al. 2023

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Understanding and controlling liquid-liquid phase separation in aluminosilicates is crucial for optimizing glass properties. However, the metastable nature of aluminosilicates' phase separation has made it difficult to study experimentally, and uncertainty persists regarding the compositional and temperature extents of the miscibility gap. Here, we present new experimental evidence that suggests a consolute temperature between 1440 and 1590 • C and endmember compositions of 7 and 62 mol.% Al 2 O 3 for the phase-separated glasses. Using containerless melt processing, deeply supercooled liquids over the 0-60 mol.% Al 2 O 3 range are probed with in situ small-and wide-angle X-ray scattering, which simultaneously reveals changes in nanoscale density heterogeneity and atomic structure. Correlations between phase separation and atomic coordination environments are compared for liquids and glasses. Pair distribution function analysis shows mean O-(Si + Al) coordination increases with Al 2 O 3 content and decreases with temperature.

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“…The PDF of a material may be obtained experimentally by Fourier transformation of a scattering pattern, revealing direct-space insights into any long-range ordered structure from the Bragg scattering (i.e., diffraction) and short-range structural correlations from the diffuse scattering intensity present. PDF analysis is not a new technique; its origins lie alongside early developments in the field of X-ray crystallography, − and it has been an important technique used extensively in the fields of inorganic amorphous materials, including liquids and glasses, for many decades. − However, there is currently a revolutionary acceleration in accessibility of the method to general users in materials chemistry communities due to substantial development of dedicated instrumentation and data analysis packages. It is an increasingly important tool within contemporary inorganic materials communities, for instance in studying nanoparticles, − magnetic structures, strongly correlated electron systems, cultural heritage objects, and other functional materials. − …”

Section: Introductionmentioning

confidence: 99%

Structural Analysis of Molecular Materials Using the Pair Distribution Function

2021

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This is a review of atomic pair distribution function (PDF) analysis as applied to the study of molecular materials. The PDF method is a powerful approach to study short-and intermediate-range order in materials on the nanoscale. It may be obtained from total scattering measurements using X-rays, neutrons, or electrons, and it provides structural details when defects, disorder, or structural ambiguities obscure their elucidation directly in reciprocal space. While its uses in the study of inorganic crystals, glasses, and nanomaterials have been recently highlighted, significant progress has also been made in its application to molecular materials such as carbons, pharmaceuticals, polymers, liquids, coordination compounds, composites, and more. Here, an overview of applications toward a wide variety of molecular compounds (organic and inorganic) and systems with molecular components is presented. We then present pedagogical descriptions and tips for further implementation. Successful utilization of the method requires an interdisciplinary consolidation of material preparation, high quality scattering experimentation, data processing, model formulation, and attentive scrutiny of the results. It is hoped that this article will provide a useful reference to practitioners for PDF applications in a wide realm of molecular sciences, and help new practitioners to get started with this technique.

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X‐Ray Diffraction from Glass

Cited by 13 publications

References 72 publications

Molecular Dynamics Modeling of the Structure and Na⁺-Ion Transport in Na₂S + SiS₂ Glassy Electrolytes

Molecular Dynamics Modeling of the Structure and Na⁺-Ion Transport in Na₂S + SiS₂ Glassy Electrolytes

Revisiting metastable immiscibility in SiO₂–Al₂O₃: Structure and phase separation of supercooled liquids and glasses

Structural Analysis of Molecular Materials Using the Pair Distribution Function

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X‐Ray Diffraction from Glass

Cited by 13 publications

References 72 publications

Molecular Dynamics Modeling of the Structure and Na+-Ion Transport in Na2S + SiS2 Glassy Electrolytes

Molecular Dynamics Modeling of the Structure and Na+-Ion Transport in Na2S + SiS2 Glassy Electrolytes

Revisiting metastable immiscibility in SiO2–Al2O3: Structure and phase separation of supercooled liquids and glasses

Structural Analysis of Molecular Materials Using the Pair Distribution Function

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Molecular Dynamics Modeling of the Structure and Na⁺-Ion Transport in Na₂S + SiS₂ Glassy Electrolytes

Molecular Dynamics Modeling of the Structure and Na⁺-Ion Transport in Na₂S + SiS₂ Glassy Electrolytes

Revisiting metastable immiscibility in SiO₂–Al₂O₃: Structure and phase separation of supercooled liquids and glasses