Fig. 5: Temperature-dependent Voronoi analysis of TBOS models.
From: Understanding the emergence of the boson peak in molecular glasses
a Probability density function of the number of faces characterising the Voronoi polyhedra (VP) for each Si atom, averaged over 1000 frames across a 10 ns long MD trajectory. b Probability density function of the volume of the VP. c Frequency of the occurrence of selected VP as a function of temperature. See Supplementary Table 4 for information about the indices of each VP. The green dotted line indicated the value of (computationally obtained) Tg. d Power spectra obtained from the Fourier transform of the Si–Si velocity–velocity autocorrelation functions at 90 K. The purple and light blue lines refer to the result obtained considering all the Si atoms (same as Fig. 4a) and those Si atoms characterised by VP with 16 faces only, respectively.
