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.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
D.W. Matson, S.K. Sharma, J.A. Philpotts, J. Non-Cryst. 58, 323 (1983)
B.O. Mysen, J.D. Frantz, Chem. Geol. 96, 321 (1992)
T.M.B. Farias, R.F. Gennari, J.F.D. Chubaci, S. Watanabe, Phys. Proc. 2, 493 (2009)
V. Ranieri, D. Bourgogne, S. Darracq, M. Cambon, J. Haines, O. Cambon, R. Leparc, C. Levelut, A. Largeteau, G. Demazeau, Phys. Rev. B: Condens. Matter Mater. Phys. 79, 224 (2009)
R. Haus, S. Prinz, C. Priess, Quartz: Deposits, Mineralogy and Analytics, Assessment of High Purity Quartz Resources (Springer, 2012)
Y. Zheng, S. Wang, Appl. Surf. Sci. 258, 4698 (2012)
J.C. Brice, Rev. Mod. Phys. 57, 105 (1985)
C.Z. Tan, H. Li, L. Chen, Appl. Phys. B 86, 129 (2007)
C.Z. Tan, Opt. Exp. 16, 14675 (2008)
C.Z. Tan, Appl. Phys. B 80, 875 (2005)
E. Hecht, Optics (Addison Wesley, New York, 2002)
G. Dolino, J.P. Baccheimer, B. Berge, C.M.E. Zeyen, J. Phys. 45, 361 (1984)
M. Dracinsky, L. Benda, P. Bour, Chem. Phys. Lett. 512, 54 (2011)
Y. Liang, C.R. Miranda, S. Scandolo, J. Chem. Phys. 125, 194524 (2006)
E.V. Burchart, H.V. Bekkum, B.V. Graaf, J. Chem. Soc. Faraday Trans. 88, 1161 (1992)
K. Kihara, Phys. Chem. Miner. 28, 365 (2001)
M. Dapiaggi, L. Pagliari, A. Pavese, L. Sciascia, M. Merli, F. Francescon, J. Eur. Ceram. Soc. (2015)
C.V. Raman, T.M.K. Nedungadi, Nature (1940)
J. F. Scott, Rev. Mod. Phys. 46, 83 (1974)
W. Cochran, Adv. Phys. 9, 387 (1960)
W. Cochran, Adv. Phys. 10, 401 (1961)
J. Etchepare, M. Merian, L. Smetankine, J. Chem. Phys. 60, 1873 (1974)
B. Silvi, P. Darco, M. Causa, J. Chem. Phys. 93, 7225 (1990)
K.J. Kingma, R.J. Hemley, Am. Miner. 79, 269 (1994)
M.M. Islam, F. Datchi, Phys. Astron. 56, 91 (2015)
E.R. Lippincott, A.V. Valkenburg, C.H. Weir, E.N. Bunting, J. Res. Natl. Bureau Stand. 61, 1 (1958)
F. Gervais, B. Piriou, Phys. Rev. B 11, 3944 (1975)
De Sousa D. Meneses, M. Eckes, L.D. Campo, P. Echegut, J. Phys. Conden. Matter 26, 255402 (2014)
R. Dovesi, V. Saunders, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, F. Pascale et al., CRYSTAL09 User’s Manual (University of Torino, Italy, 2009)
K.K. Inglis, J.P. Corley, P. Florian, J. Cabana, R.D. Bayliss, F. Blanc, Chem. Mater. (2016)
X. Lei, Y. Jee, K. Huang, J. Mater. Chem. A 3, 19920 (2015)
F.L. Galeener, P.N. Sen, Phys. Rev. B 17, 1928 (1978)
W.F. Sherman, G.R. Wilkinson, in Advances in Infrared and Raman Spectroscopy, edited by R.J.H. Clark, R.E. Hester (Heyden, London, 1983), Vol. 232
G. Lucazeau, J. Raman Spectrosc. 34, 478 (2003)
CPMD, Copyright IBM Corp 1990–2008, Copyright MPI fur Festko rperforschung Stuttgart 1997–2001
K. kihara, Eur. J. Miner. 2, 63 (1990)
J.P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)
N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
X. Li, J. Oomens, J.R. Eyler, D.T. Moore, S.S. Iyengar, J. Chem. Phys. 132, 244301 (2010)
M. Thomas, M. Brehm, R. Fligg, P. Vohringer, B. Kirchner, Phys. Chem. Chem. Phys. 15, 6608 (2013)
S. Nose, J. Chem. Phys. 81, 511 (1984)
W.G. Hoover, Phys. Rev. A 31, 1695 (1985)
W. Humphrey, A. Dalke, K. Schulten, J. Mol. Graph. 14, 33 (1996)
H. Folbert, V. Kleinschmidt, A. Kohlmeyer, Fourier-version, 2002–2005
S. Gongalves, H. Bonadeo, Phys. Rev. B 46, 12019 (1992)
M.P. Gaigeot, M. Martinez, R. Vuilleumier, Mol. Phys. 105, 2857 (2007)
A. Cimas, T.D. Vaden, T.S.J.A. de Boer, L.C. Snoek, M.-P. Gaigeot, J. Chem. Theory Comput. 5, 1068 (2009)
E. Suarez, N. Dıaz, J. Mendez, D. Suarez, J. Comput. Chem. 34, 2041 (2013)
M. Ocana, V. Fornes, J.V. Garcia-Ramos, C.J. Serna, Phys. Chem. Miner. 14, 527 (1987)
M.P. Gaigeot, Phys. Chem. Chem. Phys. 12, 3336 (2010)
A. Jayaraman, D.L. Wood, G.R. Maines Sr., Phys. Rev. B. 35, 8316 (1987)
P. Hermet, J. Phys. Chem. C 120, 126 (2016)
J. Haines, O. Cambon, D.A. Keen, M.G. Tucker, M.T. Dove, Appl. Phys. Lett. 81, 2968 (2002)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
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
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2017-80176-6