On force fields for molecular dynamics simulations of crystalline silica

Cowen, Benjamin

doi:10.1016/j.commatsci.2015.05.018

Cited by 36 publications

(23 citation statements)

References 92 publications

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“…Among other weaknesses, BKS potential does not take into account the separate contribution of ionic and covalent character of the bonds, thus resulting in artificially rigid ionic bondings, and loosing the sensitivity to angles variations. This sensitivity to angle variation can play an important role in the description of bending and stretching vibrations [54]. It is however surprisingly enough that the D2 and the 800 cm −1 bands (both observed experimentally) are well reproduced in our approximate calculation of the Raman spectrum, and even more surprisingly that it deserves another microscopic description than the usual one [18].…”

Section: Discussionmentioning

confidence: 81%

Detailed analysis of plastic shear in the Raman spectra of SiO2 glass

Shcheblanov

Mantisi

Umari

et al. 2015

Journal of Non-Crystalline Solids

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Section: Discussionmentioning

confidence: 81%

Detailed analysis of plastic shear in the Raman spectra of SiO2 glass

Shcheblanov

Mantisi

Umari

et al. 2015

Journal of Non-Crystalline Solids

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“…Molecular dynamics was used to build a numerical model emulating silica glass, with a truncated and smoothed van Beest-Kramer-van Santen potential [20][21][22]. This potential has been shown to provide an accurate relation between density and pressure and more generally to adequately simulate most of the specificities of silica samples [23]. Following our previous protocol [19], we prepared the sample from an initial stable crystal state (β cristobalite), increased the temperature to 5200 K (twice the melting temperature), and let the system evolve over 1 ns to ensure diffusion.…”

Section: Methodsmentioning

confidence: 99%

Impact of pressure on plastic yield in amorphous solids with open structure

et al. 2016

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Plasticity in amorphous silica is unusual: The yield stress decreases with hydrostatic pressure, in contrast to the Mohr-Coulomb response commonly found in more compact materials such as bulk metallic glasses. To better understand this response, we have carried out molecular dynamics simulations of plastic response in a model glass with open structure. The simulations reproduce the anomalous dependence of yield stress with pressure and also correctly predict that the plastic response turns to normal once the material has been fully compacted. We also show that the overall shape of the yield surface is consistent with a quadratic behavior predicted assuming local buckling of the structure, a point of view that fits well into the present understanding of the deformation mechanisms of amorphous silica. The results also confirm that free volume is an adequate internal variable for a continuum scale description of the plastic response of amorphous silica. Finally, we also investigate the long-range correlations between rearrangement events. We find that strong intermittency is observed when the structure remains open, while compaction results in more homogeneous rearrangements. These findings are in agreement with recent results on the effect of compression on the middle range order in silicate glasses and also suggest that the well-known volume recovery of densified silica at relatively low temperatures is in fact a form of aging.

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“…It is obviously most important to know which ones of these potentials are reliable and which ones are not. Therefore one can find several studies in the literature in which the performance of various potentials are compared [8,9,10,11,12,13]. Roughly speaking one finds that the structural properties, such as the static structure factor, are relatively independent of the potential considered, a result that is not surprising since the parameters of many potentials have been optimized to reproduce the glass structure determined in experiments.…”

Section: Introductionmentioning

confidence: 99%

The critical role of the interaction potential and simulation protocol for the structural and mechanical properties of sodosilicate glasses

Zhang

Ispas

Kob

2020

Journal of Non-Crystalline Solids

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We compare the ability of various interaction potentials to predict the structural and mechanical properties of silica and sodium silicate glasses. While most structural quantities show a relatively mild dependence on the potential used, the mechanical properties such as the failure stress and strain as well as the elastic moduli depend very strongly on the potential, once finite size effects have been taken into account. Furthermore we probe how the simulation ensemble influences the fracture properties of the glasses and conclude that fracture simulations should be carried out in the constant pressure ensemble.

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On force fields for molecular dynamics simulations of crystalline silica

Cited by 36 publications

References 92 publications

Detailed analysis of plastic shear in the Raman spectra of SiO2 glass

Detailed analysis of plastic shear in the Raman spectra of SiO2 glass

Impact of pressure on plastic yield in amorphous solids with open structure

The critical role of the interaction potential and simulation protocol for the structural and mechanical properties of sodosilicate glasses

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