Environments of Mg and Al in MgO–Al2O3–SiO2 glasses: A study coupling neutron and X-ray diffraction and Reverse Monte Carlo modeling

Guignard, Marie; Cormier, Laurent

doi:10.1016/j.chemgeo.2008.06.008

Cited by 103 publications

(159 citation statements)

References 58 publications

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“…27 Al 1D NMR experimental spectra and the fitting models obtained with parameters given in table 2 (top) and contour plots of 27 Al MQ-MAS NMR spectra (bottom) for the (a) 2MgO-2Al 2 O 3 -5SiO 2 (COR) glass and for the (b) 2MgO-2Al 2 O 3 -5SiO 2 -TiO 2 (Ti-COR) glass. and [6] Al exist in this glass, as is observed in other Ca-aluminosilicate glasses [35] and Mg-alumino-silicate glasses [36,37]. When introducing titanium in the melts, we observe a slight increase of the chemical shift (δ iso ) and of the quadrupolar coupling constant (C Q ) of each site that can be correlated to an increased distortion of the Al environment.…”

Section: X-ray Diffraction Datamentioning

confidence: 58%

“…The environment of magnesium atoms is slightly modified by the introduction of TiO 2 . The Mg-O PPDF is plotted in figure 6(a) and compared with the Mg-O PPDF obtained for the COR glass [37]. The peak position is similar between the two PPDFs but the full width at half-maximum is slightly wider (0.3Å) for the Ti-COR than for the COR glass (0.28Å).…”

Section: Effect Of the Introduction Of Titanium Dioxide On The Glass mentioning

confidence: 92%

“…27 Al NMR results show a modification of the aluminosilicate network with the formation of highly coordinated aluminum atoms, mainly [5] Al, as TiO 2 is introduced. The presence of highly coordinated aluminum atoms is well established in alkaline-earth alumino-silicate glasses because alkaline-earth cations are less good charge compensators than alkalis [35][36][37]. However, quantitative evaluation of these species gives lower [5] Al and [6] Al content for the COR glass than for the Ti-COR glass.…”

Section: Effect Of the Introduction Of Titanium Dioxide On The Glass mentioning

confidence: 99%

“…The starting configurations for the simulation were obtained using molecular dynamics (MD) simulations (DL POLY code, www.ccp5.ac.uk/DL POLY/) [39] to provide more reliable models than those obtained by standard RMC modeling [37,40]. The description of the interaction potential and its parameters were taken from Guillot and Sator [41] and applied to a box of 4160 atoms with the nominal composition.…”

Section: Reverse Monte Carlo Modelingmentioning

confidence: 99%

“…The experimental data and RMC modeling for the COR glass were presented in a previous paper [37]. The addition of 11.1 mol% TiO 2 does not significantly modify the structure.…”

Section: Effect Of the Introduction Of Titanium Dioxide On The Glass mentioning

confidence: 99%

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Environment of titanium and aluminum in a magnesium alumino-silicate glass

Guignard

Cormier

Montouillout

et al. 2009

J. Phys.: Condens. Matter

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The structure of the glass 2MgO-2Al 2 O 3 -5SiO 2 -TiO 2 was investigated using neutron diffraction with isotopic substitution. Reverse Monte Carlo (RMC) modeling was used to reproduce experimental structure factors derived from diffraction experiments. The local environment of titanium atoms was determined and it corresponds to an average of 5.4 ± 0.2 oxygen atoms at a mean distance of 1.86 ± 0.02Å. This coordination number agrees with the predominance of fivefold coordination, with the coexistence of four-and sixfold coordination in similar amounts. 27 Al nuclear magnetic resonance (NMR) results revealed that the proportion of highly coordinated aluminum atoms in this titanium-bearing glass was higher than in the titanium-free sample. RMC modeling was used to interpret the structural role of these [5] Al species and we show a trend for preferential bonding between [5] Al and Ti atoms. This favored linkage is important to understand the role of titanium dioxide as a nucleating agent in inorganic glass-ceramics fabrication.

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Section: X-ray Diffraction Datamentioning

confidence: 58%

Section: Effect Of the Introduction Of Titanium Dioxide On The Glass mentioning

confidence: 92%

Section: Effect Of the Introduction Of Titanium Dioxide On The Glass mentioning

confidence: 99%

Section: Reverse Monte Carlo Modelingmentioning

confidence: 99%

“…The experimental data and RMC modeling for the COR glass were presented in a previous paper [37]. The addition of 11.1 mol% TiO 2 does not significantly modify the structure.…”

Section: Effect Of the Introduction Of Titanium Dioxide On The Glass mentioning

confidence: 99%

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Environment of titanium and aluminum in a magnesium alumino-silicate glass

Guignard

Cormier

Montouillout

et al. 2009

J. Phys.: Condens. Matter

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The Crystallization of Disordered Materials under Shock Is Governed by Their Network Topology

et al. 2023

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When the shock load is applied, materials experience incredibly high temperature and pressure conditions on picosecond timescales, usually accompanied by remarkable physical or chemical phenomena. Understanding the underlying physics that governs the kinetics of shocked materials is of great importance for both physics and materials science. Here, combining experiment and large‐scale molecular dynamics simulation, the ultrafast nanoscale crystal nucleation process in shocked soda‐lime silicate glass is investigated. By adopting topological constraints theory, this study finds that the propensity of nucleation is governed by the connectivity of the atomic network. The densification of local networks, which appears once the crystal starts to grow, results in the underconstrained shell around the crystal and prevents further crystallization. These results shed light on the nanoscale crystallization mechanism of shocked materials from the viewpoint of topological constraint theory.

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Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO₃ Glass

Nguyen

Nguyen²,

Dinh

et al. 2019

Physica Status Solidi (b)

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Molecular dynamics simulations of MgSiO3 glass have been carried out to study the structural and mechanical properties under uniaxial tension. The network structure consists of SiOx and MgOy units which link to others by corner‐, edge‐, and face‐sharing bonds. The Si‐rich and Mg‐rich regions exist in MgSiO3 glass. The stress–strain curves exhibit the elastic and plastic characteristics at the various strain rates. The transformations of SiOx and MgOy units occur with increasing strain, at which the corner‐, edge‐ and face‐sharing bonds among SiOx and MgOy units change. The Si‐rich and Mg‐rich regions increase with increasing strain. Not only the Mg–O bond length is easier to stretch than the Si–O bond length but also the O–Mg–O bond angle of MgOy units is easier to vary than that of SiOx units with the strain. The porosity is analyzed via the voids. The voids gather into the clusters of voids. The radii of voids increase with increasing strain. The number of big Mg‐voids increases under the tension and these voids coalesce to form large pores. These large pores do not coalesce to cause the fractured free surfaces. The formation of shear band was observed at the strain of 0.82.

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Environments of Mg and Al in MgO–Al2O3–SiO2 glasses: A study coupling neutron and X-ray diffraction and Reverse Monte Carlo modeling

Cited by 103 publications

References 58 publications

Environment of titanium and aluminum in a magnesium alumino-silicate glass

Environment of titanium and aluminum in a magnesium alumino-silicate glass

The Crystallization of Disordered Materials under Shock Is Governed by Their Network Topology

Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO₃ Glass

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Environments of Mg and Al in MgO–Al2O3–SiO2 glasses: A study coupling neutron and X-ray diffraction and Reverse Monte Carlo modeling

Cited by 103 publications

References 58 publications

Environment of titanium and aluminum in a magnesium alumino-silicate glass

Environment of titanium and aluminum in a magnesium alumino-silicate glass

The Crystallization of Disordered Materials under Shock Is Governed by Their Network Topology

Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO3 Glass

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Product

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Molecular Dynamics Simulations of Structural and Mechanical Properties in MgSiO₃ Glass