Neutron scattering from vitreous silica IV. Time-of-flight diffraction

Grimley, David I.; Wright, Adrian C.; Sinclair, Roger N.

doi:10.1016/0022-3093(90)90240-m

Cited by 303 publications

(209 citation statements)

References 15 publications

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“…1. 16 Once the bulk structure was generated, coordination defects can be classified by the coordination number of each atom. A stoichiometric fused silica is known as a continuous random network formed by silicon atoms tetrahedrally bonded to bridging oxygen (BO) atoms.…”

confidence: 99%

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UV-induced modification of fused silica: Insights from ReaxFF-based molecular dynamics simulations

Tian

et al. 2016

AIP Advances

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Atomic structural modification and defect processes of fused silica resulting from UV-laser irradiation are studied by a combination of molecular dynamics (MD) simulations and the Reactive Force Field (ReaxFF). Bond state transitions by laser excitation are modeled as the result of localized recoils during energy deposition. Computations of pair distribution functions and bond angle distributions of the irradiated structure reveal that fused silica undergoes significant changes in terms of Si-O, Si-Si pair distances and Si-O-Si bond angles, which are attributed to the formation of silicon and oxygen coordination defects. It is found that nonbridging oxygen is responsible for the decreased Si-O bond length, while laser-induced five-coordinated silicon leads to small Si-O-Si bond angles in 2-membered rings.

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confidence: 99%

“…Comparison of structure factor S N (Q) calculated from MD simulations (line) and neutron diffraction experiments (circle). 16 A snapshot of the simulated silica structure (Si: red. O: blue) is shown in the corner.…”

confidence: 99%

UV-induced modification of fused silica: Insights from ReaxFF-based molecular dynamics simulations

Tian

et al. 2016

AIP Advances

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“…The bond lengths and peak widths obtained are consistent with previous high real-space resolution studies [39], and in particular similar increases in both bond lengths with modifier content have been found previously. Total P-O coordination numbers from 3.77 to 4.00 were found; the expected P-O coordination number of these tetrahedral glasses is four, but it is common for the experimental values to be slightly lower than the expected value due to the damping of peaks at high r arising from Q-resolution (in reciprocal-space) [72,73]. It can also be noted that there is less variation in bond lengths amongst the multicomponent glasses than is observed for the binary glasses, indicating that the substitution of calcium for strontium has very little effect on the P-O bond lengths.…”

Section: The P-o Coordinationmentioning

confidence: 99%

Structural and physico-chemical analysis of calcium/strontium substituted, near-invert phosphate based glasses for biomedical applications

Patel¹,

Moss²,

Hossain³

et al. 2017

Acta Biomaterialia

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Neutron diffraction, 23 Na and 31 P NMR and FTIR spectroscopy have been used to investigate the structural effects of substituting CaO with SrO in a 40P 2 O 5 ·(16-x)CaO·20Na 2 O·24MgO·xSrO glass, where x is 0, 4, 8, 12 and 16 mol%. The 31 P solid-state NMR results showed similar amounts of Q 1 and Q 2 units for all of the multicomponent glasses investigated, showing that the substitution of Sr for Ca has no effect on the phosphate network. The M-O coordinations (M= Mg, Ca, Sr, Na) were determined for binary alkali and alkaline earth metaphosphates using neutron diffraction and broad asymmetric distributions of bond length were observed, with coordination numbers that were smaller and bond lengths that were shorter than in corresponding crystals. The Mg-O coordination number was determined most reliably as 5.0(2). The neutron diffraction results for the multicomponent glasses are consistent with a structural model in which the coordination of Ca, Sr and Na is the same as in the binary metaphosphate glass, whereas there is a definite shift of Mg-O bonds to longer distance. There is also a small but consistent increase in the Mg-O coordination number and the width of the distribution of Mg-O bond lengths, as Sr substitutes for Ca. Functional properties, including glass transition temperatures, thermal processing windows, dissolution rates and ion release profiles were also investigated. Dissolution studies showed a decrease in dissolution rate with initial addition of 4 mol% SrO, but further addition of SrO showed little change. The ion release profiles followed a similar trend to the dissolution rates observed. The limited changes in structure and dissolution rates observed for substitution of Ca with Sr in these fixed 40 mol% P 2 O 5 glasses were attributed to their similarities in terms of ionic size and charge.

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“…1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 abe potential compared to experimental results: Exp. 1 [6,18] and Exp. 2 [...…”

Section: Discussionmentioning

confidence: 99%

“…1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 with the Watanabe potential compared to experimental results: Exp. 1 [6,18] and Exp.…”

Section: Discussionmentioning

confidence: 99%

Optimization of large amorphous silicon and silica structures for molecular dynamics simulations of energetic impacts

Samela¹,

Norris²,

Nordlund³

et al. 2011

Nuclear Instruments and Methods in Physics Research Section B:

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A practical method to create optimized amorphous silicon and silica structures for molecular dynamics simulations is developed and tested. The method is based on the Wooten, Winer, and Weaire algorithm and combination of small optimized blocks to larger structures. The method makes possible to perform simulations of either very large cluster hypervelocity impacts on amorphous targets or small displacements induced by low energy ion impacts in silicon.

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Neutron scattering from vitreous silica IV. Time-of-flight diffraction

Cited by 303 publications

References 15 publications

UV-induced modification of fused silica: Insights from ReaxFF-based molecular dynamics simulations

UV-induced modification of fused silica: Insights from ReaxFF-based molecular dynamics simulations

Structural and physico-chemical analysis of calcium/strontium substituted, near-invert phosphate based glasses for biomedical applications

Optimization of large amorphous silicon and silica structures for molecular dynamics simulations of energetic impacts

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