DOI: 10.1098/rsta.2004.1506. Simulated silica

Simulated silica

10.1098/rsta.2004.1506

Crossref journal-article

The Royal Society

Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences (175)

Abstract

We review how molecular dynamics computer simulations are providing a comprehensive picture of the behaviour of silica, as modelled by the van Beest–Kramer–van Santen (BKS) potential. We have recently evaluated a number of key properties of this model system: the phase diagram, including melting lines of three crystal phases; the equation of state and free energy of the liquid phase; the dynamical equation of state; the average energy of inherent structures, and configurational entropy, associated with the potential energy landscape of the liquid; and a characterization of the local coordination environments in the supercooled liquid. The results reveal the interplay among a number of phenomena, in particular, the relationship between the energy landscape and the fragile–to–strong crossover of the liquid dynamics; and the relation of both of these to the possibility of a liquid–liquid phase transition in the supercooled liquid.

Bibliography

Saika-Voivod, I., Sciortino, F., Grande, T., & Poole, P. H. (2004). Simulated silica. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 363(1827), 525â535.

Authors 4

Ivan Saika-Voivod (first)
Francesco Sciortino (additional)
Tor Grande (additional)
Peter H. Poole (additional)

References 22 Referenced 15

10.1063/1.1696442
10.1016/0022-3093(91)90266-9
10.1126/science.193.4258.1121
10.1038/35065704
10.1063/1.1672587
10.1103/PhysRevB.60.3169
10.1126/science.275.5298.322
10.1063/1.1668858
10.1016/0016-7037(84)90275-8
10.1103/PhysRevE.63.011202
10.1038/35087524
10.1103/PhysRevE.69.041503
Saika-Voivod I. Sciortino F. Grande T. & Poole P. H. 2004b Phase diagram of silica from computer simulation. (Preperint cond-mat/0406192.) (10.1103/PhysRevE.70.061507)
10.1038/35051524
10.1038/31189
10.1103/PhysRevLett.83.3214
10.1126/science.267.5206.1935
10.1126/science.225.4666.983
10.1103/PhysRevLett.64.1955
C. R. A. Catlow (Department of Chemistry University College London UK ).
Have you considered using more sophisticated potentials for SiO 2 such as those
which include the effects of covalence and polarizability?

Dates

Type	When
Created	20 years, 8 months ago (Dec. 23, 2004, 4:35 a.m.)
Deposited	4 years, 6 months ago (Feb. 18, 2021, 11:03 p.m.)
Indexed	1 year, 6 months ago (Jan. 31, 2024, 3:11 a.m.)
Issued	20 years, 8 months ago (Dec. 22, 2004)
Published	20 years, 8 months ago (Dec. 22, 2004)
Published Online	20 years, 8 months ago (Dec. 22, 2004)
Published Print	20 years, 6 months ago (Feb. 15, 2005)

Funders 0

None

BibTeX

@article{Saika_Voivod_2004, title={Simulated silica}, volume={363}, ISSN={1471-2962}, url={http://dx.doi.org/10.1098/rsta.2004.1506}, DOI={10.1098/rsta.2004.1506}, number={1827}, journal={Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences}, publisher={The Royal Society}, author={Saika-Voivod, Ivan and Sciortino, Francesco and Grande, Tor and Poole, Peter H.}, editor={McMillan, Paul F. and Clary, David C.}, year={2004}, month=dec, pages={525–535} }

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