Molecular dynamics of shock-wave induced structural changes in silica glasses

Barmes, F.; Soulard, Laurent; Mareschal, Michel

doi:10.1103/physrevb.73.224108

Cited by 31 publications

(21 citation statements)

References 41 publications

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“…The volume is chosen at the beginning of the simulation and the system will thus converge toward a shocked state. Barmes et al showed that this Hugoniostat method is a good alternative to NEMD simulations and could be successfully applied to glass materials 12 .…”

Section: Introductionmentioning

confidence: 99%

“…The authors essentially focused on the structural properties of silica glass in the densification regime and under hydrostatic compression. Barmes et al 12 studied the angular and ring distribution of densified states using both NEMD and a method called Hugoniostat. In the latter case, the motion equations are rewritten and the Hugoniot relations are used as a constraint.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Silica Glass Structural Properties under Elastic Shock Compression: Experiments and Molecular Simulations

et al. 2017

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The behavior of silica glass material under shock compression has been investigated in this work. Laser-driven experiments and molecular dynamics simulations were combined to study the elastic regime of fused silica up to 8 GPa. Two simple pair potentials, BKS and CHIK, were tested and the shocked states of the glassy material were obtained by direct shocks and a new Hugoniostat method. The Hugoniot curves obtained numerically were in a very good agreement with the the experimental curves.Despite the simplicity of their mathematical form, the pair potentials tested (BKS and CHIK) were able to give a fair description of the silica glass behavior under shock loading conditions. The structural properties of silica glass were also thoroughly studied.It was found that in the elastic regime, the Short-Range Order (tetrahedra...) and the Medium-Range Order (rings...) were not impacted by the shock wave propagation inside the material. The structural changes behind the shock front were mainly related to a free volume closing mechanism highlighting the importance of free volume analysis in silica glass materials.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Silica Glass Structural Properties under Elastic Shock Compression: Experiments and Molecular Simulations

et al. 2017

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“…[44][45][46] Several other modifications have also been proposed to correct for the unphysical divergence at short distances. [47][48][49][50][51][52] In the classical molecular dynamics simulations whose results we report here, the total interaction energy has contributions from atom-atom (Si-O, O-O, Si-Si) repulsive terms which are always positive. The contribution for this comes from the first term on the right hand side of Eq.…”

Section: B Intermolecular Potentialmentioning

confidence: 90%

A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volume

Rajappa

Sringeri

Yashonath

et al. 2014

The Journal of Chemical Physics

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Extensive molecular dynamics studies of 13 different silica polymorphs are reported in the isothermal-isobaric ensemble with the Parrinello-Rahman variable shape simulation cell. The van Beest-Kramer-van Santen (BKS) potential is shown to predict lattice parameters for most phases within 2%-3% accuracy, as well as the relative stabilities of different polymorphs in agreement with experiment. Enthalpies of high-density polymorphs - CaCl2-type, α-PbO2-type, and pyrite-type - for which no experimental data are available as yet, are predicted here. Further, the calculated enthalpies exhibit two distinct regimes as a function of molar volume-for low and medium-density polymorphs, it is almost independent of volume, while for high-pressure phases a steep dependence is seen. A detailed analysis indicates that the increased short-range contributions to enthalpy in the high-density phases arise not only from an increased coordination number of silicon but also shorter Si-O bond lengths. Our results indicate that amorphous phases of silica exhibit better optimization of short-range interactions than crystalline phases at the same density while the magnitude of Coulombic contributions is lower in the amorphous phase.

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“…However, theoretical shock wave studies have been limited 6,7 . Static pressure, diamond anvil cell experimental X-ray diffraction data for quartz have been gathered by Hemley et al 3 .…”

Section: Introductionmentioning

confidence: 99%

“…In this way, the equilibrium MD simulations result in the long-time relaxed structure after shock compression. A modified Hugoniostat has been used with some success by Ravelo et al and Barmes et al 6,13 .…”

Section: Introductionmentioning

confidence: 99%

Atomistic molecular dynamics simulations of shock compressed quartz

Farrow

Probert

2011

The Journal of Chemical Physics

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Atomistic non-equilibrium molecular dynamics (NEMD) simulations of shock wave compression of quartz have been performed using the so-called BKS semi-empirical potential of van Beest, Kramer and van Santen 1 to construct the Hugoniot of quartz.Our scheme mimics the real world experimental set up by using a flyer-plate impactor to initiate the shock wave and is the first shock wave simulation that uses a geometry optimised system of a polar slab in a 3-dimensional system employing periodic boundary conditions. Our scheme also includes the relaxation of the surface dipole in the polar quartz slab which is an essential pre-requisite to a stable simulation. The original BKS potential is unsuited to shock wave calculations and so we propose a simple modification. With this modification, we find that our calculated Hugoniot is in good agreement with experimental shock wave data up to 25 GPa, but significantly diverges beyond this point. We conclude that our modified BKS potential is suitable for quartz under representative pressure conditions of the Earth core, but unsuitable for high-pressure shock wave simulations. We also find that the BKS potential incorrectly prefers the β-quartz phase over the α-quartz phase at zero-temperature, and that there is a β → α phase-transition at 6 GPa.

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Molecular dynamics of shock-wave induced structural changes in silica glasses

Cited by 31 publications

References 41 publications

Silica Glass Structural Properties under Elastic Shock Compression: Experiments and Molecular Simulations

Silica Glass Structural Properties under Elastic Shock Compression: Experiments and Molecular Simulations

A molecular dynamics study of ambient and high pressure phases of silica: Structure and enthalpy variation with molar volume

Atomistic molecular dynamics simulations of shock compressed quartz

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