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Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature

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Abstract

Quartz has found a wide range of applications over the past years. In the present work, the temperature dependence of microcrystalline quartz is investigated with Raman spectroscopy and DFT-based molecular dynamics simulations. We aimed to determine the structure at short and medium range distances as a function of the increasing temperature. The dynamics and the structural changes are analysed in terms of time-dependent properties, and the vibrational analysis obtained from calculated dipole trajectory and vibrational density of states (VDOS). The computed data is compared to Raman and infrared spectroscopic measurements. The approach is of a particularly great interest when we focus on the structural behaviour, and the dynamical disorder observed and characterised through geometric and thermodynamic data. The calculations confirm that the infrared and Raman signature as a function of temperature provide a sensitive analysis of the structural behaviour of quartz.

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Authors and Affiliations

  1. Physics Department, Faculty of Sciences, University of Oran 1, Ahmed Benbella, Es-Senia, 31000, Oran, Algeria

    Hayet Sediki

  2. CNRS, UPR 3079 CEMHTI, CS 90055, 45071, Orléans Cedex 2, France

    Patrick Simon

  3. LISM, EA 4695, Université de Reims Champagne-Ardenne, 51687, Reims Cedex 2, France

    Aomar Hadjadj

  4. LCPM, Chemistry Department, Faculty of Sciences, University of Oran 1, Ahmed Benbella, Es-Senia, 31000, Oran, Algeria

    Hayet Sediki & Abdelghani M. Krallafa

Authors
  1. Hayet Sediki
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  2. Patrick Simon
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  3. Aomar Hadjadj
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  4. Abdelghani M. Krallafa
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Correspondence to Abdelghani M. Krallafa.

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Sediki, H., Simon, P., Hadjadj, A. et al. Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature. Eur. Phys. J. B 90, 172 (2017). https://doi.org/10.1140/epjb/e2017-80176-6

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