Modelling Networks in Varying Dimensions

Wilson, Mark

doi:10.1007/978-3-319-15675-0_9

Cited by 5 publications

(8 citation statements)

References 110 publications

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“…The three systems listed above, for example, are dominated by tetrahedral local coordination polyhedra. However, the manner in which these coordination polyhedra connect (via M-X-M anion 'bridges') may differ with many-body (ion polarization) interactions controlling the key M-X-M bond angles, θ MXM [45,46]. The primary mechanism for this control may be summarised as follows.…”

Section: Introductionmentioning

confidence: 99%

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The progression of thermodynamic anomalies in MX₂ networks with local tetrahedral geometries

Fijan

Wilson

2020

J. Phys.: Condens. Matter

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Key thermodynamic anomalies in density and compressibility, as well as the related stability limits, are determined using an ionic model for BeF2 which includes many-body polarization terms. BeF2 is chosen as an example of an archetypal network-forming system whose structure can be rationalised in terms of connected local tetrahedral coordination polyhedra. The anion dipole polarizability (which effectively controls the bond angles linking neighbouring tetrahedra) is used as a single free parameter in order to help rationalise the changes in the anomaly locations in phase space, whilst all other potential parameters remain fixed. The anomalies and stability limits systematically shift to lower temperature and higher pressure as the anion polarizability is increased. At high dipole polarizabilities the temperature of maximum density anomaly locus becomes suppressed into the supercooled regime of the phase space. The movements of the anomaly loci are analysed in terms of the network structure and the correlation with the inter-tetrahedral bond angles is considered. The high sensitivity of the anomalies to the details of the potential models applied is discussed with reference to previous works on related systems. The relationship to analogous studies on Stillinger–Weber liquids is discussed.

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Section: Introductionmentioning

confidence: 99%

“…The magnitude of the induced dipoles depends on the local electric field and the dipole polarizability. If the anion polarizability is increased the mean M-X-M bond angle becomes more acute until edge-sharing tetrahedra become stabilised [45,46,48]. This control of the bond angles then effectively controls the system topology.…”

Section: Introductionmentioning

confidence: 99%

The progression of thermodynamic anomalies in MX₂ networks with local tetrahedral geometries

Fijan

Wilson

2020

J. Phys.: Condens. Matter

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“…These new results on 2D glasses have opened up numerous opportunities to study the structure of glasses using actual atomic coordinates. Recent work on 2D glasses includes modeling of silica bilayers [13,14], ring distribution [15], medium-range order [16], suitable boundary conditions to recover missing constraints in the surface [17] and the refinement of experimental samples [18]. Rigidity theory has also uncovered a connection between 2D glasses and jammed disk packings [19,20].…”

Section: Introductionmentioning

confidence: 99%

Ring correlations in random networks

Sadjadi

Thorpe

2016

Phys. Rev. E

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We examine the correlations between rings in random network glasses in two dimensions as a function of their separation. Initially, we use the topological separation (measured by the number of intervening rings), but this leads to pseudo-long-range correlations due to a lack of topological charge neutrality in the shells surrounding a central ring. This effect is associated with the noncircular nature of the shells. It is, therefore, necessary to use the geometrical distance between ring centers. Hence we find a generalization of the Aboav-Weaire law out to larger distances, with the correlations between rings decaying away when two rings are more than about three rings apart.

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“…Both structures are shown in figure 4(a). The 4/8 crystal structure is considered firstly as an example of an alternative tiling of the pseudo two dimensional space and secondly as it has been considered for the related graphene-like systems [28][29][30] for which clusters of such ring environments have been observed experimentally [31,32]. Figure 4(b) shows the energy versus area curves for the two bilayer crystals generated using a TS potential.…”

Section: Ideal Crystalsmentioning

confidence: 99%

Crystalline thin films of silica: modelling, structure and energetics

Wilson

Jenkins

2018

J. Phys.: Condens. Matter

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The static structural and energetic properties of thin crystalline films (∼two dimensional bilayers) of silica, SiO2, are modelled. Two potential models are considered in which the key interactions are described by purely harmonic terms and more complex electrostatic terms, respectively. The relative energetic stability of two potential crystalline forms, which represent alternative ways of tiling two dimensional space, is discussed. Coherent and incoherent distortions are introduced to the simulated crystals and their effects considered in terms of the ring structure formed by the Si atoms. The spatial relationship between distorted rings is analysed. An experimentally-observed single crystalline configuration is considered for comparison throughout.

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Modelling Networks in Varying Dimensions

Cited by 5 publications

References 110 publications

The progression of thermodynamic anomalies in MX₂ networks with local tetrahedral geometries

The progression of thermodynamic anomalies in MX₂ networks with local tetrahedral geometries

Ring correlations in random networks

Crystalline thin films of silica: modelling, structure and energetics

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Modelling Networks in Varying Dimensions

Cited by 5 publications

References 110 publications

The progression of thermodynamic anomalies in MX2 networks with local tetrahedral geometries

The progression of thermodynamic anomalies in MX2 networks with local tetrahedral geometries

Ring correlations in random networks

Crystalline thin films of silica: modelling, structure and energetics

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Product

Resources

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The progression of thermodynamic anomalies in MX₂ networks with local tetrahedral geometries

The progression of thermodynamic anomalies in MX₂ networks with local tetrahedral geometries