https://doi.org/10.1140/epjb/e2017-80176-6
Regular Article
Ab-initio molecular dynamics and vibrational Raman spectroscopy investigations of quartz polymorph at high temperature
1 Physics Department, Faculty of Sciences, University of Oran 1, Ahmed Benbella, Es-Senia, 31000 Oran, Algeria
2 CNRS, UPR 3079 CEMHTI, CS 90055, 45071 Orléans Cedex 2, France
3 LISM, EA 4695, Université de Reims Champagne-Ardenne, 51687 Reims Cedex 2, France
4 LCPM, Chemistry Department, Faculty of Sciences, University of Oran 1, Ahmed Benbella, Es-Senia, 31000 Oran, Algeria
a
e-mail: a.krallafa@yahoo.fr
Received: 24 March 2017
Received in final form: 5 May 2017
Published online: 18 September 2017
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.
Key words: Computational Methods
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2017
