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AB-INITIO MOLECULAR DYNAMICS SIMULATION OF AMORPHOUS SILICA SURFACE

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Defects in SiO2 and Related Dielectrics: Science and Technology

Part of the book series: NATO Science Series ((NAII,volume 2))

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Abstract

During the last two decades classical molecular dynamics (MD) simulations have provided useful insight into the structural and dynamical properties of disordered forms of silica [1, 2, 3]. In these simulations the interaction between atoms is described by empirical classical potentials. Although the bulk network topology [1, 2], the vibrational spectra [3] and even the high pressure densification [4] of amorphous silica are reasonably well reproduced by empirical potentials, an explicit treatment of the electronic structure, missed in the classical studies, is mandatory to address several others important issues on the properties of silica.

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Authors and Affiliations

  1. Istituto Nazionale per la Fisica della Materia and Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via Cozzi 53, 1-20125, Milano, Italy

    M. Bernasconi

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  1. M. Bernasconi
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Editors and Affiliations

  1. Dipartimento di Scienza dei Materiali, Università Milano-Bicocca, Milano, Italy

    G. Pacchioni

  2. Institute of Solid State Physics, University of Latvia, Riga, Latvia

    L. Skuja

  3. Naval Research Laboratory, Washington DC, USA

    D. L. Griscom

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Bernasconi, M. (2000). AB-INITIO MOLECULAR DYNAMICS SIMULATION OF AMORPHOUS SILICA SURFACE. In: Pacchioni, G., Skuja, L., Griscom, D.L. (eds) Defects in SiO2 and Related Dielectrics: Science and Technology. NATO Science Series, vol 2. Springer, Dordrecht. https://doi.org/10.1007/978-94-010-0944-7_13

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  • DOI: https://doi.org/10.1007/978-94-010-0944-7_13

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