Numerical analysis of atomic motion in the incommensurate phase of quartz (SiO₂) in the vicinity of phase transition

In order to find out the details of microscopic structure of incommensurate (IC) phase in quartz, we studied numerically the time correlation in the atomic motion and the static pattern of the structure at different temperatures. The analysis of temperature dependence of the numerical data revealed several important facts, which strongly support the recent theoretical assumptions concerning the possibility to observe IC phase in quartz and concerning geometrical interpretation of the neutron diffraction pattern. (© 2004 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)