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

Author

Listed:
  • Hayet Sediki

    (Physics Department, Faculty of Sciences, University of Oran 1
    LCPM, Chemistry Department, Faculty of Sciences, University of Oran 1)

  • Patrick Simon

    (CNRS)

  • Aomar Hadjadj

    (LISM, EA 4695, Université de Reims Champagne-Ardenne)

  • Abdelghani M. Krallafa

    (LCPM, Chemistry Department, Faculty of Sciences, University of Oran 1)

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.

Suggested Citation

  • Hayet Sediki & Patrick Simon & Aomar Hadjadj & Abdelghani M. Krallafa, 2017. "Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 90(9), pages 1-7, September.
    • Handle: RePEc:spr:eurphb:v:90:y:2017:i:9:d:10.1140_epjb_e2017-80176-6
    DOI: 10.1140/epjb/e2017-80176-6
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    Computational Methods;

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