1,062 research outputs found
Molecular mode-coupling theory applied to a liquid of diatomic molecules
We study the molecular mode coupling theory for a liquid of diatomic
molecules. The equations for the critical tensorial nonergodicity parameters
and the critical amplitudes of the - relaxation
are solved up to a cut off = 2 without any
further approximations.
Here are indices of spherical harmonics. Contrary to previous studies,
where additional approximations were applied, we find in agreement with
simulations, that all molecular degrees of freedom vitrify at a single
temperature . The theoretical results for the non ergodicity parameters
and the critical amplitudes are compared with those from simulations. The
qualitative agreement is good for all molecular degrees of freedom. To study
the influence of the cut off on the non ergodicity parameter, we also calculate
the non ergodicity parameters for an upper cut off . In addition we
also propose a new method for the calculation of the critical nonergodicity
parameterComment: 27 pages, 17 figure
Microscopic theory for the glass transition in a system without static correlations
We study the orientational dynamics of infinitely thin hard rods of length L,
with the centers-of-mass fixed on a simple cubic lattice with lattice constant
a.We approximate the influence of the surrounding rods onto dynamics of a pair
of rods by introducing an effective rotational diffusion constant D(l),l=L/a.
We get D(l) ~ [1-v(l)], where v(l) is given through an integral of a
time-dependent torque-torque correlator of an isolated pair of rods. A glass
transition occurs at l_c, if v(l_c)=1. We present a variational and a
numerically exact evaluation of v(l).Close to l_c the diffusion constant
decreases as D(l) ~ (l_c-l)^\gamma, with \gamma=1. Our approach predicts a
glass transition in the absence of any static correlations, in contrast to
present form of mode coupling theory.Comment: 6 pages, 3 figure
Test of mode coupling theory for a supercooled liquid of diatomic molecules. II. q-dependent orientational correlators
Using molecular dynamics computer simulations we study the dynamics of a
molecular liquid by means of a general class of time-dependent correlators
S_{ll'}^m(q,t) which explicitly involve translational (TDOF) and orientational
degrees of freedom (ODOF). The system is composed of rigid, linear molecules
with Lennard- Jones interactions. The q-dependence of the static correlators
S_{ll'}^m(q) strongly depend on l, l' and m. The time dependent correlators are
calculated for l=l'. A thorough test of the predictions of mode coupling theory
(MCT) is performed for S_{ll}^m(q,t) and its self part S_{ll}^{(s)m}(q,t), for
l=1,..,6. We find a clear signature for the existence of a single temperature
T_c, at which the dynamics changes significantly. The first scaling law of MCT,
which involves the critical correlator G(t), holds for l>=2, but no critical
law is observed. Since this is true for the same exponent parameter lambda as
obtained for the TDOF, we obtain a consistent description of both, the TDOF and
ODOF, with the exception of l=1. This different behavior for l \ne 1 and l=1
can also be seen from the corresponding susceptibilities
(chi'')_{ll}^m(q,omega) which exhibit a minimum at about the same frequency
omega_{min} for all q and all l \ne 1, in contrast to (chi'')_{11}^m(q,omega)
for which omega'_{min} approx 10 omega_{min} . The asymptotic regime, for which
the first scaling law holds, shrinks with increasing l. The second scaling law
of MCT (time-temperature superposition principle) is reasonably fulfilled for l
\ne 1 but not for l=1. Furthermore we show that the q- and (l,m)-dependence of
the self part approximately factorizes, i.e. S_{ll}^{(s)m}(q,t) \cong
C_l^{(s)}(t) F_s(q,t) for all m.Comment: 11 pages of RevTex, 16 figure
General criteria for the stability of uniaxially ordered states of Incommensurate-Commensurate Systems
Reconsidering the variational procedure for uniaxial systems modeled by
continuous free energy functionals, we derive new general conditions for
thermodynamic extrema. The utility of these conditions is briefly illustrated
on the models for the classes I and II of incommensurate-commensurate systems.Comment: 5 pages, to be published in Phys. Rev. Let
Brillouin scattering studies in FeO across the Verwey transition
Brillouin scattering studies have been carried out on high quality single
crystals of FeO with [100] and [110] faces in the temperature range of
300 to 30 K. The room temperature spectrum shows a surface Rayleigh wave (SRW)
mode at 8 GHz and a longitudinal acoustic (LA) mode at 60 GHz. The SRW mode
frequency shows a minimum at the Verwey transition temperature of 123 K.
The softening of the SRW mode frequency from about 250 K to can be
quantitatively understood as a result of a decrease in the shear elastic
constant C, arising from the coupling of shear strain to charge
fluctuations. On the other hand, the LA mode frequency does not show any
significant change around , but shows a large change in its intensity. The
latter shows a maximum at around 120 K in the cooling run and at 165 K in the
heating run, exhibiting a large hysteresis of 45 K. This significant change in
intensity may be related to the presence of stress-induced ordering of
Fe and Fe at the octahedral sites, as well as to stress-induced
domain wall motion.Comment: 14 pages, 3 figures, accepted in Physical Review B 200
Coupling of the lattice and superlattice deformations and hysteresis in thermal expansion for the quasi one-dimensional conductor TaS
An original interferometer-based setup for measurements of length of
needle-like samples is developed, and thermal expansion of o-TaS crystals
is studied. Below the Peierls transition the temperature hysteresis of length
is observed, the width of the hysteresis loop being up to . The behavior of the loop is anomalous: the length changes so
that it is in front of its equilibrium value. The hysteresis loop couples with
that of conductivity. The sign and the value of the length hysteresis are
consistent with the strain dependence of the charge-density waves (CDW) wave
vector. With lowering temperature down to 100 K the CDW elastic modulus grows
achieving a value comparable with the lattice Young modulus. Our results could
be helpful in consideration of different systems with intrinsic
superstructures.Comment: 4 pages, 3 figures. Phys. Rev. Lett., accepted for publicatio
Basal-plane Incommensurate Phases in HCP Structures
An Ising model with competing interaction is used to study the appearance of
incommensurate phases in the basal plane of an hexagonal closed-packed
structure. The calculated mean-field phase diagram reveals various
1q-incommensurate and lock-in phases. The results are applied to explain the
basal-plane incommensurate phase in some compounds of the A'A"BX_4 family, like
K_2MoO_4, K_2WO_4, Rb_2WO4 and to describe the sequence of high-temperature
phase transitions in other compounds of this family.Comment: 8 pages, RevTeX + 4 ps figure
Light scattering spectra of supercooled molecular liquids
The light scattering spectra of molecular liquids are derived within a
generalized hydrodynamics. The wave vector and scattering angle dependences are
given in the most general case and the change of the spectral features from
liquid to solidlike is discussed without phenomenological model assumptions for
(general) dielectric systems without long-ranged order. Exact microscopic
expressions are derived for the frequency-dependent transport kernels,
generalized thermodynamic derivatives and the background spectra.Comment: 12 page
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