Molecular Dynamics Study of Compressibility of Vitreous Silica

Kuzuu, Nobu; Nagai, Ken; Tanaka, Mitsuya; Tamai, Yoshinori

doi:10.1143/jjap.44.8086

Cited by 3 publications

(2 citation statements)

References 7 publications

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“…We note that experiments [34] and simulations [35][36][37] on molten silica obey the linear scaling of S 0 with temperature in Eq. ( 31), a laboratory realization of "solid-like" behavior in the liquid phase.…”

Section: Generic Low Temperature Limit and Strong Glass Forming Liquidsmentioning

confidence: 79%

Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. II. Thermal liquids

Mirigian

Schweizer

2014

The Journal of Chemical Physics

169

480

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Building on the elastically collective nonlinear Langevin equation theory developed for hard spheres in the preceding paper I, we propose and implement a quasi-universal theory for the alpha relaxation of thermal liquids based on mapping them to an effective hard sphere fluid via the dimensionless compressibility. The result is a zero adjustable parameter theory that can quantitatively address in a unified manner the alpha relaxation time over 14 or more decades. The theory has no singularities above zero Kelvin, and relaxation in the equilibrium low temperature limit is predicted to be of a roughly Arrhenius form. The two-barrier (local cage and long range collective elastic) description results in a rich dynamic behavior including apparent Arrhenius, narrow crossover and deeply supercooled regimes, and multiple characteristic or crossover times and temperatures of clear physical meaning. Application of the theory to nonpolar molecules, alcohols, rare gases and liquids metals is carried out. Overall, the agreement with experiment is quite good for the temperature dependence of the alpha time, plateau shear modulus and Boson-like peak frequency for van der Waals liquids, though less so for hydrogen-bonding molecules. The theory predicts multiple growing length scales upon cooling, which reflect distinct aspects of the coupled local hopping and cooperative elastic physics. Calculations of an activation volume that grows with cooling, which is correlated with a measure of dynamic cooperativity, agree quantitatively with experiment. Comparisons with elastic, entropy crisis, dynamic facilitation and other approaches are performed, and a fundamental basis for empirically-extracted crossover temperatures is established. The present work sets the stage for addressing distinctive glassy phenomena in polymer melts, and diverse liquids under strong confinement.

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Section: Generic Low Temperature Limit and Strong Glass Forming Liquidsmentioning

confidence: 79%

Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. II. Thermal liquids

Mirigian

Schweizer

2014

The Journal of Chemical Physics

169

480

View full text Add to dashboard Cite

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“…The isothermal compressibility was then calculated from the slop of pressure-volume 175 data [24]. The obtained pressure-volume results are reported in Figure 4 of the Supporting Materials.…”

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confidence: 99%

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

Afify

Mountjoy

Haworth

2017

Computational Materials Science

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This paper presents an approach to judge the quality of classical interatomic potentials used in molecular dynamics simulations of glasses. The static structure and dynamical properties of amorphous SiO 2 were simulated by classical molecular dynamics using a series of well known interatomic potentials. Theoretical X-ray and neutron structure factors and effective neutron-weighted vibrational density of states of amorphous SiO 2 were computed from the obtained atomistic configurations and quantitatively compared to experimental results. The interatomic potential which best reproduced the experimental X-ray and neutron scattering data severely failed to reproduce the experimental vibrational density of states of amorphous SiO 2 . It is found that only the potential developed by van Beest, Kramer, and van Santen (BKS) was able to adequately reproduce both static structure and dynamical properties of amorphous SiO 2 . Thus, the fact that an interatomic potential is able to properly reproduce static structures of amorphous systems should not be considered as a basis to use this potential to simulate other properties of these systems.

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A Study of Silica Glass Fiber Structure and Elastic Properties, using Molecular Dynamics Simulations

Adkins

Cormack

2012

Ceramic Transactions Series

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Molecular Dynamics Study of Compressibility of Vitreous Silica

Cited by 3 publications

References 7 publications

Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. II. Thermal liquids

Elastically cooperative activated barrier hopping theory of relaxation in viscous fluids. II. Thermal liquids

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

A Study of Silica Glass Fiber Structure and Elastic Properties, using Molecular Dynamics Simulations

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