648 research outputs found
Signature of nearly icosahedral structures in liquid and supercooled liquid Copper
A growing body of experiments display indirect evidence of icosahedral
structures in supercooled liquid metals. Computer simulations provide more
direct evidence but generally rely on approximate interatomic potentials of
unproven accuracy. We use first-principles molecular dynamics simulations to
generate realistic atomic configurations, providing structural detail not
directly available from experiment, based on interatomic forces that are more
reliable than conventional simulations. We analyze liquid copper, for which
recent experimental results are available for comparison, to quantify the
degree of local icosahedral and polytetrahedral order
Electron-ion and ion-ion potentials for modeling warm-dense-matter: applications to laser-heated or shock-compressed Al and Si
The pair-interactions U_{ij}(r) determine the thermodynamics and linear
transport properties of matter via the pair-distribution functions (PDFs),
i.e., g_{ij}(r). Great simplicity is achieved if U_{ij}(r) could be directly
used to predict material properties via classical simulations, avoiding
many-body wavefunctions. Warm dense matter (WDM) is encountered in
quasi-equilibria where the electron temperature differs from the ion
temperature T_i, as in laser-heated or in shock-compressed matter. The electron
PDFs g_{ee}(r) as perturbed by the ions are used to evaluate fully non-local
exchange-correlation corrections to the free energy, using Hydrogen as an
example. Electron-ion potentials for ions with a bound core are discussed with
Al and Si as examples, for WDM with T_e \ne T_i, and valid for times shorter
than the electron-ion relaxation time. In some cases the potentials develop
attractive regions, and then become repulsive and `Yukawa-like' for higher
. These results clarify the origin of initial phonon-hardening and rapid
release. Pair-potentials for shock-heated WDM show that phonon hardening would
not occur in most such systems. Defining meaningful quasi-equilibrium static
transport coefficients consistent with the dynamic values is addressed. There
seems to be no meaningful `static conductivity' obtainable by extrapolating
experimental or theoretical \sigma(\omega, T_i, T_e) to \omega \to 0, unless
T_i \to T_e as well. Illustrative calculations of quasi-static resistivities
R(T_i,T_e) of laser-heated as well as shock-heated Aluminum and Silicon are
presented using our pseudopotentials, pair-potentials and classical integral
equations. The quasi-static resistivities display clear differences in their
temperature evolutions, but are not the strict \omega \to 0 limits of the
dynamic values.Comment: 12 pages, 6 figues, Latex file
Partial Structure Factors of Liquid Na-K and Al-Mg Alloys(Physics)
Three partial structure factors S_(Q) have been evaluated from the scattered X-ray intensities of liquid Na-K and Al-Mg alloys assuming that the S_(Q) are independent of the relative abundance of the respective elements in the alloys. The functions S_(Q) and S_(Q) and the reduced radial distribution functions G_(r) and G_(r) obtained in this work are very similar to those observed in the respective pure liquid metals. In both cases, S_(Q) and G_(r) have maxima which lie in between those of the pure elements. From these results, liquid Na-K and Al-Mg alloys are interpreted as random mixing fluids. A comparison between the partial structure factors obtained in this work and those calculated from the hard sphere model was made. Adequate agreement was obtained on the low angle side of the first peak, but agreement on the whole pattern is not necessarily found. The electrical resistivity was calculated using Faber-Ziman\u27s theory and compared with experimental data
Sulphur potential measurements with a two-phase sulphideoxide electrolyte
The open circuit potentials of the galvanic cell,Pt
(or Au)|(Ar + H2S + H2)'||CaS +
ZrO2(CaO)|| (Ar + H2S+
H2)"|Pt (or Au) has been measured in the
temperature range 1000 to 1660 K and
PH2S:PH 2 ratios
from 1.73×10-5 to 2.65×10-1.
The solid electrolyte consists of a dispersion of calcium
sulphide in a matrix of calcia-stabilized zirconia. The
surface of the electrolyte is coated with a thin layer of
calcium sulphide to prevent the formation of water vapour by
reaction of hydrogen sulphide with calcium oxide or zirconia
present in the electrolyte. The use of a point electrode with
a catalytically active tip was necessary to obtain steady
emfs. At low temperatures and high sulphur potentials the
emfs agreed with the Nernst equation. Deviations were
observed at high temperatures and low sulphur potentials,
probably due to the onset of significant electronic
conduction in the oxide matrix of the electrolyte. The values
of oxygen and sulphur potentials at which the electronic
conductivity is equal to ionic conductivity in the two-phase
electrolyte have been evaluated from the emf response of the
cell. The sulphide-oxide electrolyte is unsuitable for
sulphur potential measurements in atmospheres with high
oxygen potentials, where oxidation of calcium sulphide may be
expected
Structural Study of an Amorphous Bi-Fe-Ca-O Thin Film by the Anomalous X-ray Scattering
The structure of the amorphous Bi-Fe-Ca-O film with 0.3 m thick grown on the Si single crystal was studied by the anomalous x-ray scattering (AXS) method. This relatively new method using the anomalous dispersion effect of a specific constituent element in a film reduces the difficulty in the subtraction process of a substrate intensity for estimating the net intensity of a thin film, which becomes a main cause of errors of the resultant data in the conventional method. The environmental radial distribution functions around Bi and Fe in the amorphous Bi-Fe-Ca-O film were determined, from which the structural features were obtained
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.
Rogue waves in opposite currents: an experimental study on deterministic and stochastic wave trains
Liquid-liquid phase transition in Stillinger-Weber silicon
It was recently demonstrated that the Stillinger-Weber silicon undergoes a
liquid-liquid first-order phase transition deep into the supercooled region
(Sastry and Angell, Nature Materials 2, 739 (2003)). Here we study the effects
of perturbations on this phase transition. We show that the order of the
liquid-liquid transition changes with negative pressure. We also find that the
liquid-liquid transition disappears when the three-body term of the potential
is strengthened by as little as 5 %. This implies that the details of the
potential could affect strongly the nature and even the existence of the
liquid-liquid phase.Comment: 13 page
Structure Factor and Electronic Structure of Compressed Liquid Rubidium
We have applied the quantal hypernetted-chain equations in combination with
the Rosenfeld bridge-functional to calculate the atomic and the electronic
structure of compressed liquid-rubidium under high pressure (0.2, 2.5, 3.9, and
6.1 GPa); the calculated structure factors are in good agreement with
experimental results measured by Tsuji et al. along the melting curve. We found
that the Rb-pseudoatom remains under these high pressures almost unchanged with
respect to the pseudoatom at room pressure; thus, the effective ion-ion
interaction is practically the same for all pressure-values. We observe that
all structure factors calculated for this pressure-variation coincide almost
into a single curve if wavenumbers are scaled in units of the Wigner-Seitz
radius although no corresponding scaling feature is observed in the
effective ion-ion interaction.This scaling property of the structure factors
signifies that the compression in liquid-rubidium is uniform with increasing
pressure; in absolute Q-values this means that the first peak-position ()
of the structure factor increases proportionally to ( being the
specific volume per ion), as was experimentally observed by Tsuji et al.Comment: 18 pages, 11 figure
Structural Study of Binary Phosphate Glasses by X-ray and Neutron Diffraction
X-ray and neutron diffraction study on the structure of five binary metaphosphate glasses has been made by applying the pair function method coupled with the interference function refining technique. The distances and coordination numbers for the pairs of P-O, O-O and M-O (M=Li, Na, Zn, Mg, and Ca) were determined and a fundamental local ordering unit structure in these binary phosphate glasses has been confirmed to be a PO_4 tetrahedron and the particular features have also been recognized with respect to the numbers of oxygens around magnesium and zinc cations
- …