Structural organisation in oxide glasses from molecular dynamics modelling

Mountjoy, Gavin; Al‐Hasni, Bushra M.; Storey, Christopher

doi:10.1016/j.jnoncrysol.2011.01.015

Cited by 27 publications

(18 citation statements)

References 32 publications

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“…Classical MD simulations were performed using the DL_POLY classic package. The values of the potential parameters were taken from the work of Du et al 48,50 and Mountjoy et al 70 (Table 2). The metal-metal interactions, which are not listed, are governed by charge forces only.…”

Section: Methodsmentioning

confidence: 99%

Atomistic insight into viscosity and density of silicate melts under pressure

et al. 2014

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A defining characteristic of silicate melts is the degree of polymerization (tetrahedral connectivity), which dictates viscosity and affects compressibility. While viscosity of depolymerized silicate melts increases with pressure consistent with the free-volume theory, isothermal viscosity of polymerized melts decreases with pressure up to B3-5 GPa, above which it turns over to normal (positive) pressure dependence. Here we show that the viscosity turnover in polymerized liquids corresponds to the tetrahedral packing limit, below which the structure is compressed through tightening of the inter-tetrahedral bond angle, resulting in high compressibility, continual breakup of tetrahedral connectivity and viscosity decrease with increasing pressure. Above the turnover pressure, silicon and aluminium coordination increases to allow further packing, with increasing viscosity and density. These structural responses prescribe the distribution of melt viscosity and density with depth and play an important role in magma transport in terrestrial planetary interiors.

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Section: Methodsmentioning

confidence: 99%

Atomistic insight into viscosity and density of silicate melts under pressure

et al. 2014

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“…For oxide glasses, simple descriptors such as average bond lengths, bond angles, coordination numbers, percentage of bridging oxygen (BO) or non-bridging oxygen (NBO) attached to different cations, etc… can be derived from simple statistical averaging or from radial and pair distribution functions and their deconvolution, once the appropriate cut-off distances are defined [23][24][25]. Others descriptors can be defined as a combination of these ingredients.…”

Section: Structural Descriptorsmentioning

confidence: 99%

“…Others descriptors can be defined as a combination of these ingredients. Finally, useful descriptors of the mid-range structure of the glasses are derived from the Q n species (Q designates 'quaternary' and n the number of BO oxygens connected to other network former cations), ring size distribution, void size distribution and free volume [23][24][25][26][27].…”

Section: Structural Descriptorsmentioning

confidence: 99%

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

Pedone

Menziani

2015

Molecular Dynamics Simulations of Disordered Materials

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This article reviews the present state of Quantitative Structure-Property\ud Relationships (QSPR) in glass design and gives an outlook into future developments.\ud First an overview is given of the statistical methodology, with particular emphasis\ud to the integration of QSPR with molecular dynamics simulations to derive informative\ud structural descriptors. Then, the potentiality of this approach as a tool for\ud interpretative and predictive purposes is highlighted by a number of recent inspiring\ud applications

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“…10,60,69,70 To overcome these limitations several efforts to obtain a quantitative comparison between information derived from NMR spectra and structural features obtained from molecular dynamics (MD) simulations have been published. They mainly focused on the connectivities between different types of Q n species and related descriptors, 31,64,[71][72][73][74][75][76][77][78][79][80] but attempts to investigate cation distribution and clustering have also been made. 33 Moreover, the interpretative and predictive relevance of statistical correlations between NMR-derived and MDderived descriptors (quantitative structure-properties relationships) has been discussed.…”

Section: Advanced Techniques For Glass Structure Determinationmentioning

confidence: 99%

Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

2013

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The application of the MD-GIPAW approach to the calculation of NMR parameters, line widths and shapes of the spectra of oxide glasses is reviewed. Emphasis is given to the decisive role of this approach both as an interpretative tool for a deeper understanding of the spectral behavior of complex systems and as a predictive instrument to map NMR data in a distribution of structural parameters and vice versa (structural inversion method). After a brief overview of the basic features of oxide glasses and the experimental techniques routinely employed to investigate their structure, a general description of the computational methods usually adopted to generate sound structural models of amorphous materials is offered. The computational recipe used to compute the solid state NMR spectra of oxide glasses and to establish quantitative structural-NMR property relationships is then described. Finally, these concepts are applied to 'simple' network former glasses and more complex silicates, aluminosilicate, phosphosilicate and borosilicate glasses of scientific relevance. The final section is dedicated to the future developments that will hopefully improve the computational approach described overcoming some of the current limitations

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Structural organisation in oxide glasses from molecular dynamics modelling

Cited by 27 publications

References 32 publications

Atomistic insight into viscosity and density of silicate melts under pressure

Atomistic insight into viscosity and density of silicate melts under pressure

Computational Modeling of Silicate Glasses: A Quantitative Structure-Property Relationship Perspective

Computational simulations of solid state NMR spectra: a new era in structure determination of oxide glasses

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