506 research outputs found
Surface structure in simple liquid metals. An orbital free first principles study
Molecular dynamics simulations of the liquid-vapour interfaces in simple
sp-bonded liquid metals have been performed using first principles methods.
Results are presented for liquid Li, Na, K, Rb, Cs, Mg, Ba, Al, Tl, and Si at
thermodynamic conditions near their respective triple points, for samples of
2000 particles in a slab geometry. The longitudinal ionic density profiles
exhibit a pronounced stratification extending several atomic diameters into the
bulk, which is a feature already experimentally observed in liquid K, Ga, In,
Sn and Hg. The wavelength of the ionic oscillations shows a good scaling with
the radii of the associated Wigner-Seitz spheres. The structural rearrangements
at the interface are analyzed in terms of the transverse pair correlation
function, the coordination number and the bond-angle distribution between
nearest neighbors. The valence electronic density profile also shows (weaker)
oscillations whose phase, with respect to those of the ionic profile, changes
from opposite phase in the alkalis to almost in-phase for Si.Comment: 16 pages, 18 figures, 5 tables. Submitted to Phys. Rev.
Ab Initio Molecular Dynamics Simulation of Liquid Ga_xAs_{1-x} Alloys
We report the results of ab initio molecular dynamics simulations of liquid
Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600
K, just above the melting point of GaAs. The liquid is predicted to be metallic
at all concentrations between x = 0.2 and x = 0.8, with a weak resistivity
maximum near x = 0.5, consistent with the Faber-Ziman expression. The
electronic density of states is finite at the Fermi energy for all
concentrations; there is, however, a significant pseudogap especially in the
As-rich samples. The Ga-rich density of states more closely resembles that of a
free-electron metal. The partial structure factors show only a weak indication
of chemical short-range order. There is also some residue of the covalent
bonding found in the solid, which shows up in the bond-angle distribution
functions of the liquid state. Finally, the atomic diffusion coefficients at
1600K are calculated to be 2.1 \times 10^{-4} cm^2/sec for Ga ions in
Ga_{0.8}As_{0.2} and 1.7 \times 10^{-4} cm^2/sec for As ions in
Ga_{0.2}As_{0.8}.Comment: 29 pages, 10 eps figures, accepted for publication in Phys. Rev.
Immersed nano-sized Al dispersoids in an Al matrix; effects on the structural and mechanical properties by Molecular Dynamics simulations
We used molecular dynamics simulations based on a potential model in analogy
to the Tight Binding scheme in the Second Moment Approximation to simulate the
effects of aluminum icosahedral grains (dispersoids) on the structure and the
mechanical properties of an aluminum matrix. First we validated our model by
calculating several thermodynamic properties referring to the bulk Al case and
we found good agreement with available experimental and theoretical data.
Afterwards, we simulated Al systems containing Al clusters of various sizes. We
found that the structure of the Al matrix is affected by the presence of the
dispersoids resulting in well ordered domains of different symmetries that were
identified using suitable Voronoi analysis. In addition, we found that the
increase of the grain size has negative effect on the mechanical properties of
the nanocomposite as manifested by the lowering of the calculated bulk moduli.
The obtained results are in line with available experimental data.Comment: 15 pages, 8 figures. Submitted to J. Phys: Condens. Matte
Exact limiting relation between the structure factors in neutron and x-ray scattering
The ratio of the static matter structure factor measured in experiments on
coherent X-ray scattering to the static structure factor measured in
experiments on neutron scattering is considered. It is shown theoretically that
this ratio in the long-wavelength limit is equal to the nucleus charge at
arbitrary thermodynamic parameters of a pure substance (the system of nuclei
and electrons, where interaction between particles is pure Coulomb) in a
disordered equilibrium state. This result is the exact relation of the quantum
statistical mechanics. The experimental verification of this relation can be
done in the long wavelength X-ray and neutron experiments.Comment: 7 pages, no figure
Analysis of Granular Packing Structure by Scattering of THz Radiation
Scattering methods are widespread used to characterize the structure and
constituents of matter on small length scales. This motivates this introductory
text on identifying prospective approaches to scattering-based methods for
granular media. A survey to light scattering by particles and particle
ensembles is given. It is elaborated why the established scattering methods
using X-rays and visible light cannot in general be transferred to granular
media. Spectroscopic measurements using Terahertz radiation are highlighted as
they to probe the scattering properties of granular media, which are sensitive
to the packing structure. Experimental details to optimize spectrometer for
measurements on granular media are discussed. We perform transmission
measurements on static and agitated granular media using Fourier-transform
spectroscopy at the THz beamline of the BessyII storage ring. The measurements
demonstrate the potential to evaluate degrees of order in the media and to
track transient structural states in agitated bulk granular media.Comment: 12 Pages, 9 Figures, 56 Reference
Peak positions and shapes in neutron pair correlation functions from powders of highly anisotropic crystals
The effect of the powder average on the peak shapes and positions in neutron
pair distribution functions of polycrystalline materials is examined. It is
shown that for highly anisotropic crystals, the powder average leads to shifts
in peak positions and to non-Gaussian peak shapes. The peak shifts can be as
large as several percent of the lattice spacing
Pressure induced structural and dynamical changes in liquid Si. An ab-initio study
The static and dynamic properties of liquid Si at high-pressure have been
studied using the orbital free ab-initio molecular dynamics method. Four
thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The
calculated static structure shows qualitative agreement with the available
experimental data. We analize the remarkable structural changes occurring
between 8 and 14 GPa along with its effect on several dynamic properties.Comment: 10 pages, 11 figures. Accepted for publication in Journal of Physics:
Condensed Matte
Nucleation and Bulk Crystallization in Binary Phase Field Theory
We present a phase field theory for binary crystal nucleation. In the
one-component limit, quantitative agreement is achieved with computer
simulations (Lennard-Jones system) and experiments (ice-water system) using
model parameters evaluated from the free energy and thickness of the interface.
The critical undercoolings predicted for Cu-Ni alloys accord with the
measurements, and indicate homogeneous nucleation. The Kolmogorov exponents
deduced for dendritic solidification and for "soft-impingement" of particles
via diffusion fields are consistent with experiment.Comment: 4 pages, 4 figures, accepted to PR
Nucleus-Electron Model for States Changing from a Liquid Metal to a Plasma and the Saha Equation
We extend the quantal hypernetted-chain (QHNC) method, which has been proved
to yield accurate results for liquid metals, to treat a partially ionized
plasma. In a plasma, the electrons change from a quantum to a classical fluid
gradually with increasing temperature; the QHNC method applied to the electron
gas is in fact able to provide the electron-electron correlation at arbitrary
temperature. As an illustrating example of this approach, we investigate how
liquid rubidium becomes a plasma by increasing the temperature from 0 to 30 eV
at a fixed normal ion-density . The electron-ion
radial distribution function (RDF) in liquid Rb has distinct inner-core and
outer-core parts. Even at a temperature of 1 eV, this clear distinction remains
as a characteristic of a liquid metal. At a temperature of 3 eV, this
distinction disappears, and rubidium becomes a plasma with the ionization 1.21.
The temperature variations of bound levels in each ion and the average
ionization are calculated in Rb plasmas at the same time. Using the
density-functional theory, we also derive the Saha equation applicable even to
a high-density plasma at low temperatures. The QHNC method provides a procedure
to solve this Saha equation with ease by using a recursive formula; the charge
population of differently ionized species are obtained in Rb plasmas at several
temperatures. In this way, it is shown that, with the atomic number as the only
input, the QHNC method produces the average ionization, the electron-ion and
ion-ion RDF's, and the charge population which are consistent with the atomic
structure of each ion for a partially ionized plasma.Comment: 28 pages(TeX) and 11 figures (PS
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