15 research outputs found
Nature of vibrational eigenmodes in topologically disordered solids
We use a local projectional analysis method to investigate the effect of
topological disorder on the vibrational dynamics in a model glass simulated by
molecular dynamics. Evidence is presented that the vibrational eigenmodes in
the glass are generically related to the corresponding eigenmodes of its
crystalline counterpart via disorder-induced level-repelling and hybridization
effects. It is argued that the effect of topological disorder in the glass on
the dynamical matrix can be simulated by introducing positional disorder in a
crystalline counterpart.Comment: 7 pages, 6 figures, PRB, to be publishe
Vibrational properties of amorphous silicon from tight-binding O(N) calculation
We present an O(N) algorithm to study the vibrational properties of amorphous
silicon within the framework of tight-binding approach. The dynamical matrix
elements have been evaluated numerically in the harmonic approximation
exploiting the short-range nature of the density matrix to calculate the
vibrational density of states which is then compared with the same obtained
from a standard O() algorithm. For the purpose of illustration, an
1000-atom model is studied to calculate the localization properties of the
vibrational eigenstates using the participation numbers calculation.Comment: 5 pages including 5 ps figures; added a figure and a few references;
accepted in Phys. Rev.
Signature of small rings in the Raman spectra of normal and compressed amorphous silica: A combined classical and ab initio study
We calculate the parallel (VV) and perpendicular (VH) polarized Raman spectra
of amorphous silica. Model SiO2 glasses, uncompressed and compressed, were
generated by a combination of classical and ab initio molecular-dynamics
simulations and their dynamical matrices were computed within the framework of
the density functional theory. The Raman scattering intensities were determined
using the bond-polarizability model and a good agreement with experimental
spectra was found. We confirm that the modes associated to the fourfold and
threefold rings produce most of the Raman intensity of the D1 and D2 peaks,
respectively, in the VV Raman spectra. Modifications of the Raman spectra upon
compression are found to be in agreement with experimental data. We show that
the modes associated to the fourfold rings still exist upon compression but do
not produce a strong Raman intensity, whereas the ones associated to the
threefold rings do. This result strongly suggests that the area under the D1
and D2 peaks is not directly proportional to the concentration of small rings
in amorphous SiO2.Comment: 21 pages, 8 figures. Phys. Rev. B, in pres
Voronoi-Delaunay analysis of normal modes in a simple model glass
We combine a conventional harmonic analysis of vibrations in a one-atomic
model glass of soft spheres with a Voronoi-Delaunay geometrical analysis of the
structure. ``Structure potentials'' (tetragonality, sphericity or perfectness)
are introduced to describe the shape of the local atomic configurations
(Delaunay simplices) as function of the atomic coordinates. Apart from the
highest and lowest frequencies the amplitude weighted ``structure potential''
varies only little with frequency. The movement of atoms in soft modes causes
transitions between different ``perfect'' realizations of local structure. As
for the potential energy a dynamic matrix can be defined for the ``structure
potential''. Its expectation value with respect to the vibrational modes
increases nearly linearly with frequency and shows a clear indication of the
boson peak. The structure eigenvectors of this dynamical matrix are strongly
correlated to the vibrational ones. Four subgroups of modes can be
distinguished
Vibrational properties of the one-component phase
A structural model of a one-component -phase crystal has been
constructed by means of molecular dynamics simulation. The phonon dispersion
curves and the vibrational density of states were computed for this model. The
dependence of the vibrational properties on the thermodynamical parameters was
investigated. The vibrational density of states of the -phase structure
is found to be similar to that of a one-component glass with icosahedral local
order. On the basis of this comparison it is concluded that the phase
can be considered to be a good crystalline reference structure for this glass
On the analysis of the vibrational Boson peak and low-energy excitations in glasses
Implications of reduction procedures applied to the low energy part of the
vibrational density of states in glasses and supercooled liquids are considered
by advancing a detailed comparison between the excess - over the Debye limit -
vibrational density of states g(w) and the frequency-reduced representation
g(w)/w^2 usually referred to as the Boson peak. Analyzing representative
experimental data from inelastic neutron and Raman scattering we show that
reduction procedures distort to a great extent the otherwise symmetric excess
density of states. The frequency of the maximum and the intensity of the excess
experience dramatic changes; the former is reduced while the latter increases.
The frequency and the intensity of the Boson peak are also sensitive to the
distribution of the excess. In the light of the critical appraisal between the
two forms of the density of states (i.e. the excess and the frequency-reduced
one) we discuss changes of the Boson peak spectral features that are induced
under the presence of external stimuli such as temperature (quenching rate,
annealing), pressure, and irradiation. The majority of the Boson peak changes
induced by the presence of those stimuli can be reasonably traced back to
simple and expected modifications of the excess density of states and can be
quite satisfactorily accounted for the Euclidean random matrix theory.
Parallels to the heat capacity Boson peak are also briefly discussed.Comment: To appear in J. Non-Cryst. Solids (Proceedings of the 5th IDMRCS,
Lille, July 2005