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Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses

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Molecular Dynamics Simulations of Disordered Materials

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 215))

Abstract

Despite tremendous progresses made in the past few decades in molecular dynamics simulations of glass and related materials, there exist a number of challenges in MD simulations of multicomponent glasses. This chapter summarizes the progresses in this field and present the challenges that include the reliable and transferable empirical potentials, cooling rate, system size and concentration effect on the simulated glass structures, and the validating structures of multicomponent oxide systems. Several practical examples on multicomponent and technologically important glass systems using classical MD simulations are also given to highlight the capabilities and challenges.

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Acknowledgments

The author gratefully acknowledges funding support of the NSF GOALI project through the Ceramic Program (project # 1105219) and the DOE NEUP project (project # DE-NE0000748).

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Authors and Affiliations

  1. Department of Materials Science and Engineering, University of North Texas, Denton, TX, USA

    Jincheng Du

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  1. Jincheng Du
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Correspondence to Jincheng Du .

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Editors and Affiliations

  1. IPCMS, Strasbourg University, Strasbourg, France

    Carlo Massobrio

  2. Dept. of Materials Science and Engineeri, University of North Texas, Denton, Texas, USA

    Jincheng Du

  3. Dept. of Materials Science, University of Milan Bicocca, Milan, Italy

    Marco Bernasconi

  4. Dept. of Physics, University of Bath, Bath, United Kingdom

    Philip S. Salmon

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Du, J. (2015). Challenges in Molecular Dynamics Simulations of Multicomponent Oxide Glasses. In: Massobrio, C., Du, J., Bernasconi, M., Salmon, P. (eds) Molecular Dynamics Simulations of Disordered Materials. Springer Series in Materials Science, vol 215. Springer, Cham. https://doi.org/10.1007/978-3-319-15675-0_7

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