5,956 research outputs found
Crystal Nucleation in a Supercooled Liquid with Glassy Dynamics
In simulations of supercooled, high-density liquid silica we study a range of
temperature T in which we find both crystal nucleation, as well as the
characteristic dynamics of a glass forming liquid, including a breakdown of the
Stokes-Einstein relation. We find that the liquid cannot be observed below a
homogeneous nucleation limit (HNL) at which the liquid crystallizes faster than
it can equilibrate. We show that the HNL would occur at lower T, and perhaps
not at all, if the Stokes-Einstein relation were obeyed, and hence that glassy
dynamics plays a central role in setting a crystallization limit on the liquid
state in this case. We also explore the relation of the HNL to the Kauzmann
temperature, and test for spinodal-like effects near the HNL.Comment: 4 pages, 4 figure
Fractional Stokes-Einstein and Debye-Stokes-Einstein relations in a network forming liquid
We study the breakdown of the Stokes-Einstein (SE) and Debye-Stokes-Einstein
(DSE) relations for translational and rotational motion in a prototypical model
of a network-forming liquid, the ST2 model of water. We find that the emergence
of ``fractional'' SE and DSE relations at low temperature is ubiquitous in this
system, with exponents that vary little over a range of distinct physical
regimes. We also show that the same fractional SE relation is obeyed by both
mobile and immobile dynamical heterogeneities of the liquid
Intrinsic and structural isotope effects in Fe-based superconductors
The currently available results of the isotope effect on the superconducting
transition temperature T_c in Fe-based high-temperature superconductors (HTS)
are highly controversial. The values of the Fe isotope effect (Fe-IE) exponent
\alpha_Fe for various families of Fe-based HTS were found to be as well
positive, as negative, or even be exceedingly larger than the BCS value
\alpha_BCS=0.5. Here we demonstrate that the Fe isotope substitution causes
small structural modifications which, in turn, affect T_c. Upon correcting the
isotope effect exponent for these structural effects, an almost unique value of
\alpha~0.35-0.4 is observed for at least three different families of Fe-based
HTS.Comment: 4 pages, 2 figure
Structure and diffusion in amorphous aluminium silicate: A molecular dynamics computer simulation
The amorphous aluminium silicate (Al2O3)2(SiO2) [AS2] is investigated by
means of large scale molecular dynamics computer simulations. We consider fully
equilibrated melts in the temperature range 6100K >= T >= 2300K as well as
glass configurations that were obtained from cooling runs from T=2300K to 300K
with a cooling rate of about 10^12K/s. Already at temperatures as high as
4000K, most of the Al and Si atoms are four-fold coordinated by oxygen atoms.
Thus, the structure of AS2 is that of a disordered tetrahedral network. The
packing of AlO4 tetrahedra is very different from that of SiO4 tetrahedra in
that Al is involved with a relatively high probability in small-membered rings
and in triclusters in which an O atom is surrounded by four cations. We find as
typical configurations two-membered rings with two Al atoms in which the shared
O atoms form a tricluster. On larger length scales, the system shows a
microphase separation in which the Al-rich network structure percolates through
the SiO2 network. The latter structure gives rise to a prepeak in the static
structure factor at a wavenumber q=0.5\AA^{-1}. The comparison of experimental
X-ray data with the results from the simulation shows a good agreement for the
structure function. The diffusion dynamics in AS2 is found to be much faster
than in SiO2. We show that the self-diffusion constants for O and Al are very
similar and that they are by a factor of 2-3 larger than the one for Si.Comment: 30 pages of Latex, 13 figure
Amorphous silica between confining walls and under shear: a computer simulation study
Molecular dynamics computer simulations are used to investigate a silica melt
confined between walls at equilibrium and in a steady-state Poisseuille flow.
The walls consist of point particles forming a rigid face-centered cubic
lattice and the interaction of the walls with the melt atoms is modelled such
that the wall particles have only a weak bonding to those in the melt, i.e.
much weaker than the covalent bonding of a Si-O unit. We observe a pronounced
layering of the melt near the walls. This layering, as seen in the total
density profile, has a very irregular character which can be attributed to a
preferred orientational ordering of SiO4 tetrahedra near the wall. On
intermediate length scales, the structure of the melt at the walls can be well
distinguished from that of the bulk by means of the ring size distribution.
Whereas essentially no structural changes occur in the bulk under the influence
of the shear fields considered, strong structural rearrangements in the ring
size distribution are present at the walls as far as there is a slip motion.
For the sheared system, parabolic velocity profiles are found in the bulk
region as expected from hydrodynamics and the values for the shear viscosity as
extracted from those profiles are in good agreement with those obtained in pure
bulk simulations from the appropriate Green-Kubo formula.Comment: 23 pages of Late
Amorphous silica modeled with truncated and screened Coulomb interactions: A molecular dynamics simulation study
We show that finite-range alternatives to the standard long-range BKS pair
potential for silica might be used in molecular dynamics simulations. We study
two such models that can be efficiently simulated since no Ewald summation is
required. We first consider the Wolf method, where the Coulomb interactions are
truncated at a cutoff distance r_c such that the requirement of charge
neutrality holds. Various static and dynamic quantities are computed and
compared to results from simulations using Ewald summations. We find very good
agreement for r_c ~ 10 Angstroms. For lower values of r_c, the long--range
structure is affected which is accompanied by a slight acceleration of dynamic
properties. In a second approach, the Coulomb interaction is replaced by an
effective Yukawa interaction with two new parameters determined by a force
fitting procedure. The same trend as for the Wolf method is seen. However,
slightly larger cutoffs have to be used in order to obtain the same accuracy
with respect to static and dynamic quantities as for the Wolf method.Comment: 10 pages; 11 fig
Potential Energy Landscape of the Apparent First-Order Phase Transition between Low-Density and High-Density Amorphous Ice
The potential energy landscape (PEL) formalism is a valuable approach within
statistical mechanics for describing supercooled liquids and glasses. Here we
use the PEL formalism and computer simulations to study the pressure-induced
transformations between low-density amorphous ice (LDA) and high-density
amorphous ice (HDA) at different temperatures. We employ the ST2 water model
for which the LDA-HDA transformations are remarkably sharp, similar to what is
observed in experiments, and reminiscent of a first-order phase transition. Our
results are consistent with the view that LDA and HDA configurations are
associated with two distinct regions (megabasins) of the PEL that are separated
by a potential energy barrier. At higher temperature, we find that low-density
liquid (LDL) configurations are located in the same megabasin as LDA, and that
high-density liquid (HDL) configurations are located in the same megabasin as
HDA. We show that the pressure-induced LDL-HDL and LDA-HDA transformations
occur along paths that interconnect these two megabasins, but that the path
followed by the liquid is different than the path followed by the amorphous
solid. At higher pressure, we also study the liquid-to-ice-VII first-order
phase transition, and find that the behavior of the PEL properties across this
transition are qualitatively similar to the changes found during the LDA-HDA
transformation. This similarity supports the interpretation that the LDA-HDA
transformation is a first-order-like phase transition between
out-of-equilibrium states.Comment: 29 pages, 8 figure
Matrix bandwidth and profile reduction
This program, REDUCE, reduces the bandwidth and profile of sparse symmetric matrices, using row and corresponding column permutations. It is a realization of the algorithm described by the authors elsewhere. It was extensively tested and compared with several other programs and was found to be considerably faster than the others, superior for bandwidth reduction and as satisfactory as any other for profile reduction
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