256 research outputs found
High frequency sound waves in vitreous silica
We report a molecular dynamics simulation study of the sound waves in
vitreous silica in the mesoscopic exchanged momentum range. The calculated
dynamical structure factors are in quantitative agreement with recent
experimental inelastic neutron and x-ray scattering data. The analysis of the
longitudinal and transverse current spectra allows to discriminate between
opposite interpretations of the existing experimental data in favour of the
propagating nature of the high frequency sound waves.Comment: 4 pages, Revtex, 4 ps figures; to be published in Phys. Rev. Lett.,
February 198
The D+H2(v=1,j)→HD(v′,j′)+H reaction. A detailed quasiclassical trajectory study
Thorough quasiclassical trajectory (QCT) calculations have been carried out for the D+H2(v =1,j) exchange reaction. These calculations include integral and differential cross sections, rate constants, reaction probabilities as a function of total energy, opacity functions, and distributions of internal states of the HD product in the range of collision energies from the reaction threshold to 1.5 eV and initial j values from 0 to 12. An overall good agreement with some discrepancies is found between the present QCT results and those from experiments and accurate quantum-mechanical calculations. © 1994 American Institute of Physics.German-Spanish scientific exchange program >Acciones Integradas HispanoAlemanas,> under Project No. HA-063. Financial support by the DGICYT under Project No. PB92-0219-C03.Peer Reviewe
Fragility and compressibility at the glass transition
Isothermal compressibilities and Brillouin sound velocities from the
literature allow to separate the compressibility at the glass transition into a
high-frequency vibrational and a low-frequency relaxational part. Their ratio
shows the linear fragility relation discovered by x-ray Brillouin scattering
[1], though the data bend away from the line at higher fragilities. Using the
concept of constrained degrees of freedom, one can show that the vibrational
part follows the fragility-independent Lindemann criterion; the fragility
dependence seems to stem from the relaxational part. The physical meaning of
this finding is discussed. [1] T. Scopigno, G. Ruocco, F. Sette and G. Monaco,
Science 302, 849 (2003)Comment: 4 pages, 2 figures, 2 tables, 33 references. Slightly changed after
refereein
Phonons from neutron powder diffraction
The spherically averaged structure function \soq obtained from pulsed
neutron powder diffraction contains both elastic and inelastic scattering via
an integral over energy. The Fourier transformation of \soq to real space, as
is done in the pair density function (PDF) analysis, regularizes the data, i.e.
it accentuates the diffuse scattering. We present a technique which enables the
extraction of off-center phonon information from powder diffraction experiments
by comparing the experimental PDF with theoretical calculations based on
standard interatomic potentials and the crystal symmetry. This procedure
(dynamics from powder diffraction(DPD)) has been successfully implemented for
two systems, a simple metal, fcc Ni, and an ionic crystal, CaF. Although
computationally intensive, this data analysis allows for a phonon based
modeling of the PDF, and additionally provides off-center phonon information
from powder neutron diffraction
Dielectric and thermal relaxation in the energy landscape
We derive an energy landscape interpretation of dielectric relaxation times
in undercooled liquids, comparing it to the traditional Debye and
Gemant-DiMarzio-Bishop pictures. The interaction between different local
structural rearrangements in the energy landscape explains qualitatively the
recently observed splitting of the flow process into an initial and a final
stage. The initial mechanical relaxation stage is attributed to hopping
processes, the final thermal or structural relaxation stage to the decay of the
local double-well potentials. The energy landscape concept provides an
explanation for the equality of thermal and dielectric relaxation times. The
equality itself is once more demonstrated on the basis of literature data for
salol.Comment: 7 pages, 3 figures, 41 references, Workshop Disordered Systems,
Molveno 2006, submitted to Philosophical Magazin
Observation of Umklapp processes in non-crystalline materials
Umklapp processes are known to exist in cristalline materials, where they
control important properties such as thermal conductivity, heat capacity and
electrical conductivity. In this work we report the provocative observation of
Umklapp processes in a non-periodical system, namely liquid Lithium. The lack
of a well defined periodicity seems then not to prevent the existence of these
scattering processes mechanisms provided that the local order of the systems
i.e. the maxima of the static structure factor supply the equivalent of a
reciprocal lattice vector in the case of cristalline materials.Comment: 13 pages P
Energy landscape - a key concept for the dynamics of glasses and liquids
There is a growing belief that the mode coupling theory is the proper
microscopic theory for the dynamics of the undercooled liquid above a critical
temperature T_c. In addition, there is some evidence that the system leaves the
saddlepoints of the energy landscape to settle in the valleys at this critical
temperature. Finally, there is a microscopic theory for the entropy at the
calorimetric glass transition T_g by Mezard and Parisi, which allows to
calculate the Kauzmann temperature from the atomic pair potentials.
The dynamics of the frozen glass phase is at present limited to
phenomenological models. In the spirit of the energy landscape concept, one
considers an ensemble of independent asymmetric double-well potentials with a
wide distribution of barrier heights and asymmetries (ADWP or Gilroy-Phillips
model). The model gives an excellent description of the relaxation of glasses
up to about T_g/4. Above this temperature, the interaction between different
relaxation centers begins to play a role. One can show that the interaction
reduces the number of relaxation centers needed to bring the shear modulus down
to zero by a factor of three.Comment: Contribution to the III Workshop on Nonequilibrium Phenomena in
Supercooled Fluids, Glasses and Amorphous Materials, 22-27 September 2002,
Pisa; 14 pages, 3 figures; Version 3 takes criticque at Pisa into account;
final version 4 will be published in J.Phys.: Condens.Matte
The Raman coupling function in amorphous silica and the nature of the long wavelength excitations in disordered systems
New Raman and incoherent neutron scattering data at various temperatures and
molecular dynamic simulations in amorphous silica, are compared to obtain the
Raman coupling coefficient and, in particular, its low frequency
limit. This study indicates that in the limit
extrapolates to a non vanishing value, giving important indications on the
characteristics of the vibrational modes in disordered materials; in particular
our results indicate that even in the limit of very long wavelength the local
disorder implies non-regular local atomic displacements.Comment: Revtex, 4 ps figure
Some Finite Size Effects in Simulations of Glass Dynamics
We present the results of a molecular dynamics computer simulation in which
we investigate the dynamics of silica. By considering different system sizes,
we show that in simulations of the dynamics of this strong glass former
surprisingly large finite size effects are present. In particular we
demonstrate that the relaxation times of the incoherent intermediate scattering
function and the time dependence of the mean squared displacement are affected
by such finite size effects. By compressing the system to high densities, we
transform it to a fragile glass former and find that for that system these
types of finite size effects are much weaker.Comment: 12 pages of RevTex, 4 postscript figures available from W. Ko
Crystal-like high frequency phonons in the amorphous phases of solid water
The high frequency dynamics of low- (LDA) and high-density amorphous-ice
(HDA) and of cubic ice (I_c) has been measured by inelastic X-ray Scattering
(IXS) in the 1-15 nm^{-1} momentum transfer (Q) range. Sharp phonon-like
excitations are observed, and the longitudinal acoustic branch is identified up
to Q = 8nm^{-1} in LDA and I_c and up to 5nm^{-1} in HDA. The narrow width of
these excitations is in sharp contrast with the broad features observed in all
amorphous systems studied so far. The "crystal-like" behavior of amorphous
ices, therefore, implies a considerable reduction in the number of decay
channels available to sound-like excitations which is assimilated to low local
disorder.Comment: 4 pages, 3 figure
- …