1,511 research outputs found
NMR study of a bimesogenic liquid crystal with two nematic phases
Recent interest in bimesogenic liquid crystals showing two nematic phases has led us to investigate the nematic mean-field interactions in these nematic phases by using rigid solutes as probes. The nematic potential that is modelled by two independent Maier-Saupe terms is successful in fitting the observed dipolar couplings (order parameters) of para-, meta- and ortho-dichlorobenzene solutes in both the nematic phases of 39 wt% of 4-n-pentyl-4âČ-cyanobiphenyl (5CB) in α,Ï-bis(4-4âČ-cyanobiphenyl)nonane (CB_C9_CB) to better than the 5% level. The derived liquid-crystal potential parameters Gâ and Gâ for each solute in the N and Ntb phases will be discussed. The most interesting observation is that G1 (associated with size and shape interactions) is almost constant in the Ntb phase, whereas Gâ (associated with longer-range electrostatic interactions) has large variation, even changing sign
A fibre forming smectic twist-bent liquid crystalline phase
We demonstrate the nanostructure and filament formation of a novel liquid crystal phase of a dimeric mesogen below the twistâbend nematic phase. The new fibre-forming phase is distinguished by a short-correlated smectic order combined with an additional nanoscale periodicity that is not associated with density modulation
Metallic properties of magnesium point contacts
We present an experimental and theoretical study of the conductance and
stability of Mg atomic-sized contacts. Using Mechanically Controllable Break
Junctions (MCBJ), we have observed that the room temperature conductance
histograms exhibit a series of peaks, which suggests the existence of a shell
effect. Its periodicity, however, cannot be simply explained in terms of either
an atomic or electronic shell effect. We have also found that at room
temperature, contacts of the diameter of a single atom are absent. A possible
interpretation could be the occurrence of a metal-to-insulator transition as
the contact radius is reduced, in analogy with what it is known in the context
of Mg clusters. However, our first principle calculations show that while an
infinite linear chain can be insulating, Mg wires with larger atomic
coordinations, as in realistic atomic contacts, are alwaysmetallic. Finally, at
liquid helium temperature our measurements show that the conductance histogram
is dominated by a pronounced peak at the quantum of conductance. This is in
good agreement with our calculations based on a tight-binding model that
indicate that the conductance of a Mg one-atom contact is dominated by a single
fully open conduction channel.Comment: 14 pages, 5 figure
Dynamical properties of Au from tight-binding molecular-dynamics simulations
We studied the dynamical properties of Au using our previously developed
tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K
were determined by computing the dynamical-matrix using a supercell approach.
In addition, we performed molecular-dynamics simulations at various
temperatures to obtain the temperature dependence of the lattice constant and
of the atomic mean-square-displacement, as well as the phonon density-of-states
and phonon-dispersion curves at finite temperature. We further tested the
transferability of the model to different atomic environments by simulating
liquid gold. Whenever possible we compared these results to experimental
values.Comment: 7 pages, 9 encapsulated Postscript figures, submitted to Physical
Review
Pressure Dependence of the Elastic Moduli in Aluminum Rich Al-Li Compounds
I have carried out numerical first principles calculations of the pressure
dependence of the elastic moduli for several ordered structures in the
Aluminum-Lithium system, specifically FCC Al, FCC and BCC Li, L1_2 Al_3Li, and
an ordered FCC Al_7Li supercell. The calculations were performed using the full
potential linear augmented plane wave method (LAPW) to calculate the total
energy as a function of strain, after which the data was fit to a polynomial
function of the strain to determine the modulus. A procedure for estimating the
errors in this process is also given. The predicted equilibrium lattice
parameters are slightly smaller than found experimentally, consistent with
other LDA calculations. The computed elastic moduli are within approximately
10% of the experimentally measured moduli, provided the calculations are
carried out at the experimental lattice constant. The LDA equilibrium shear
modulus C11-C12 increases from 59.3 GPa in Al, to 76.0 GPa in Al_7Li, to 106.2
GPa in Al_3Li. The modulus C_44 increases from 38.4 GPa in Al to 46.1 GPa in
Al_7Li, then falls to 40.7 GPa in Al_3Li. All of the calculated elastic moduli
increase with pressure with the exception of BCC Li, which becomes elastically
unstable at about 2 GPa, where C_11-C_12 vanishes.Comment: 17 pages (REVTEX) + 7 postscript figure
Stacking-fault energies for Ag, Cu, and Ni from empirical tight-binding potentials
The intrinsic stacking-fault energies and free energies for Ag, Cu, and Ni
are derived from molecular-dynamics simulations using the empirical
tight-binding potentials of Cleri and Rosato [Phys. Rev. B 48, 22 (1993)].
While the results show significant deviations from experimental data, the
general trend between the elements remains correct. This allows to use the
potentials for qualitative comparisons between metals with high and low
stacking-fault energies. Moreover, the effect of stacking faults on the local
vibrational properties near the fault is examined. It turns out that the
stacking fault has the strongest effect on modes in the center of the
transverse peak and its effect is localized in a region of approximately eight
monolayers around the defect.Comment: 5 pages, 2 figures, accepted for publication in Phys. Rev.
An Empirical Charge Transfer Potential with Correct Dissociation Limits
The empirical valence bond (EVB) method [J. Chem. Phys. 52, 1262 (1970)] has
always embodied charge transfer processes. The mechanism of that behavior is
examined here and recast for use as a new empirical potential energy surface
for large-scale simulations. A two-state model is explored. The main features
of the model are: (1) Explicit decomposition of the total system electron
density is invoked; (2) The charge is defined through the density decomposition
into constituent contributions; (3) The charge transfer behavior is controlled
through the resonance energy matrix elements which cannot be ignored; and (4) A
reference-state approach, similar in spirit to the EVB method, is used to
define the resonance state energy contributions in terms of "knowable"
quantities. With equal validity, the new potential energy can be expressed as a
nonthermal ensemble average with a nonlinear but analytical charge dependence
in the occupation number. Dissociation to neutral species for a gas-phase
process is preserved. A variant of constrained search density functional theory
is advocated as the preferred way to define an energy for a given charge.Comment: Submitted to J. Chem. Phys. 11/12/03. 14 pages, 8 figure
Probing a non-biaxial behavior of infinitely thin hard platelets
We give a criterion to test a non-biaxial behavior of infinitely thin hard
platelets of symmetry based upon the components of three order
parameter tensors. We investigated the nematic behavior of monodisperse
infinitely thin rectangular hard platelet systems by using the criterion.
Starting with a square platelet system, and we compared it with rectangular
platelet systems of various aspect ratios. For each system, we performed
equilibration runs by using isobaric Monte Carlo simulations. Each system did
not show a biaxial nematic behavior but a uniaxial nematic one, despite of the
shape anisotropy of those platelets. The relationship between effective
diameters by simulations and theoretical effective diameters of the above
systems was also determined.Comment: Submitted to JPS
Force-matched embedded-atom method potential for niobium
Large-scale simulations of plastic deformation and phase transformations in
alloys require reliable classical interatomic potentials. We construct an
embedded-atom method potential for niobium as the first step in alloy potential
development. Optimization of the potential parameters to a well-converged set
of density-functional theory (DFT) forces, energies, and stresses produces a
reliable and transferable potential for molecular dynamics simulations. The
potential accurately describes properties related to the fitting data, and also
produces excellent results for quantities outside the fitting range. Structural
and elastic properties, defect energetics, and thermal behavior compare well
with DFT results and experimental data, e.g., DFT surface energies are
reproduced with less than 4% error, generalized stacking-fault energies differ
from DFT values by less than 15%, and the melting temperature is within 2% of
the experimental value.Comment: 17 pages, 13 figures, 7 table
- âŠ