Time taken for a single MD step as a function of number of atoms, with the original TS potential (blue) and with the new Yukawa-screened implementation (red).
supercell of the -quartz primitive cell, showing the lattice parameters and and the internal coordinates , , , and . Silicon atoms are blue and oxygen atoms red.
Phonon dispersion curves for -quartz predicted by the TS potential and the new parametrization (solid blue and red lines, respectively) compared to experiment (Refs. 1 and 2) (black circles) and DFPT LDA (black dashed lines) data reproduced from Ref. 15. , , , and are special points in the Brillouin zone with coordinates (0,0,0), (2/3,0,0), (1/2,0,0), and (0,0,1/2), respectively.
Radial distribution function for (a) Si–Si and (b) O–O as computed at two different temperatures and .
Si–O–Si bond angle distributions for the two potentials and DFT LDA, computed at a temperature of .
Potential parameters (atomic units).
Structural properties of -quartz.
Elastic constants of -quartz in GPa.
Born effective charge tensors for the silicon atom with fractional coordinates and the oxygen atom at in the -quartz primitive cell (atomic units).
High-frequency dielectric permittivities of -quartz.
Nonzero components of the screened effective charge tensor for -quartz for the silicon atom with fractional coordinates and the oxygen atom at , in atomic units.
Equilibrium density and elastic properties of amorphous silica.
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