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Model of silica glass from combined classical and ab initio molecular-dynamics simulations

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Abstract:

A Car-Parrinello (CP) molecular dynamics simulation of vitreous silica, combined with classical molecular dynamics, is presented. The equilibration of the liquid, quench and relaxation of the glass are performed classically using the van Beest, Kramer and van Santen (BKS) potential [12] and the resulting configuration (coordinates and velocities) is used as input for the CP simulation. A remarkable stability of the CP dynamics is observed justifying this procedure and validating the BKS potential. Several structural and electronic properties are calculated and compared with experiments.

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Authors and Affiliations

  1. Laboratoire des Verres, Université Montpellier II, cc 69, Place E. Bataillon, 34095 Montpellier, France, , , , , , FR

    M. Benoit, S. Ispas, P. Jund & R. Jullien

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  1. M. Benoit
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  2. S. Ispas
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  3. P. Jund
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  4. R. Jullien
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Received 23 March 1999 and Received in final form 15 July 1999

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Benoit, M., Ispas, S., Jund, P. et al. Model of silica glass from combined classical and ab initio molecular-dynamics simulations. Eur. Phys. J. B 13, 631–636 (2000). https://doi.org/10.1007/s100510050079

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  • DOI: https://doi.org/10.1007/s100510050079

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