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Molecular Dynamics Simulation of Silicate Glasses

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Dynamics of Glassy, Crystalline and Liquid Ionic Conductors

Part of the book series: Topics in Applied Physics ((TAP,volume 132))

Abstract

Modeling techniques using molecular dynamics simulation can contribute to the design and improvement of materials, and the methods can be used for predicting properties of them and compare with experiments and theory. Recently, potential models based on the ab initio MO calculations or DFT are used in many cases. However, the potential parameters are not necessarily uniquely determined from the ab initio calculation. To understand the quality of the parameter set, its limitation and applicability of it to each problem, it is useful to learn how it is derived and how it is checked. Although recently many methods are developing, here we explain how the parameters for alkali silicates [1], mentioned in Sect. 8.1.2, had been determined.

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Authors and Affiliations

  1. Tokyo Institute of Technology, Yokohama, Kanagawa, Japan

    Junko Habasaki

  2. Facultad de Fisica, Universidad Complutense Madrid, Madrid, Spain

    Carlos León

  3. IPCF, CNR, Pisa, Italy

    K. L. Ngai

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  1. Junko Habasaki
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  2. Carlos León
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  3. K. L. Ngai
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Habasaki, J., León, C., Ngai, K.L. (2017). Molecular Dynamics Simulation of Silicate Glasses. In: Dynamics of Glassy, Crystalline and Liquid Ionic Conductors. Topics in Applied Physics, vol 132. Springer, Cham. https://doi.org/10.1007/978-3-319-42391-3_9

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