5,517 research outputs found
Rare-gas solids under pressure: A path-integral Monte Carlo simulation
Rare-gas solids (Ne, Ar, Kr, and Xe) under hydrostatic pressure up to 30 kbar
have been studied by path-integral Monte Carlo simulations in the
isothermal-isobaric ensemble. Results of these simulations have been compared
with available experimental data and with those obtained from a quasiharmonic
approximation (QHA). This comparison allows us to quantify the overall
anharmonicity of the lattice vibrations and its influence on several structural
and thermodynamic properties of rare-gas solids. The vibrational energy
increases with pressure, but this increase is slower than that of the elastic
energy, which dominates at high pressures. In the PIMC simulations, the
vibrational kinetic energy is found to be larger than the corresponding
potential energy, and the relative difference between both energies decreases
as the applied pressure is raised. The accuracy of the QHA increases for rising
pressure.Comment: 9 pages, 6 figure
Molar volume of solid isotopic helium mixtures
Solid isotopic helium mixtures have been studied by path-integral Monte Carlo
simulations in the isothermal-isobaric ensemble. This method allowed us to
study the molar volume as a function of temperature, pressure, and isotopic
composition. At 25 K and 0.2 GPa, the relative difference between molar volumes
of isotopically-pure crystals of 3He and 4He is found to be about 3%. This
difference decreases under pressure, and for 12 GPa it is smaller than 1%. For
isotopically-mixed crystals, a linear relation between lattice parameters and
concentrations of helium isotopes is found, in agreement with Vegard's law. The
virtual crystal approximation, valid for isotopic mixtures of heavier atoms,
does not give reliable results for solid solutions of helium isotopes.Comment: 7 pages, 5 figure
Solid helium at high pressure: A path-integral Monte Carlo simulation
Solid helium (3He and 4He) in the hcp and fcc phases has been studied by
path-integral Monte Carlo. Simulations were carried out in the
isothermal-isobaric (NPT) ensemble at pressures up to 52 GPa. This allows one
to study the temperature and pressure dependences of isotopic effects on the
crystal volume and vibrational energy in a wide parameter range. The obtained
equation of state at room temperature agrees with available experimental data.
The kinetic energy, E_k, of solid helium is found to be larger than the
vibrational potential energy, E_p. The ratio E_k/E_p amounts to about 1.4 at
low pressures, and decreases as the applied pressure is raised, converging to
1, as in a harmonic solid. Results of these simulations have been compared with
those yielded by previous path integral simulations in the NVT ensemble. The
validity range of earlier approximations is discussed.Comment: 7 pages, 5 figure
The phase diagram of ice: a quasi-harmonic study based on a flexible water model
The phase diagram of ice is studied by a quasi-harmonic approximation. The
free energy of all experimentally known ice phases has been calculated with the
flexible q-TIP4P/F model of water. The only exception is the high pressure ice
X, in which the presence of symmetric O-H-O bonds prevents its modeling with
this empirical interatomic potential. The simplicity of our approach allows us
to study ice phases at state points of the T-P plane that have been omitted in
previous simulations using free energy methods based on thermodynamic
integration. The effect in the phase diagram of averaging the proton disorder
that appears in several ice phases has been studied. It is found particularly
relevant for ice III, at least for cell sizes typically used in phase
coexistence simulations. New insight into the capability of the employed water
model to describe the coexistence of ice phases is presented. We find that the
H-ordered ices IX and XIV, as well as the H-disordered ice XII, are
particularly stable for this water model. This fact disagrees with experimental
data. The unexpected large stability of ice IX is a property related to the
TIP4P-character of the water model. Only after omission of these three stable
ice phases, the calculated phase diagram becomes in reasonable qualitative
agreement to the experimental one in the T-P region corresponding to ice Ih,
II, III, V, and VI. The calculation of the phase diagram in the quantum and
classical limits shows that the most important quantum effect is the
stabilization of ice II due to its lower zero-point energy when compared to
that one of ices Ih, III, and V.Comment: 13 pages, 8 figures, 5 table
Conformal and non Conformal Dilaton Gravity
The quantum dynamics of the gravitational field non-minimally coupled to an
(also dynamical) scalar field is studied in the {\em broken phase}. For a
particular value of the coupling the system is classically conformal, and can
actually be understood as the group averaging of Einstein-Hilbert's action
under conformal transformations. Conformal invariance implies a simple Ward
identity asserting that the trace of the equation of motion for the graviton is
the equation of motion of the scalar field. We perform an explicit one-loop
computation to show that the DeWitt effective action is not UV divergent {\em
on shell} and to find that the Weyl symmetry Ward identity is preserved {\em on
shell} at that level. We also discuss the fate of this Ward identity at the
two-loop level --under the assumption that the two-loop UV divergent part of
the effective action can be retrieved from the Goroff-Sagnotti counterterm--
and show that its preservation in the renormalized theory requires the
introduction of counterterms which exhibit a logarithmic dependence on the
dilaton field.Comment: LateX, 50 pages. Several points clarified; references added. New
section on Weyl invariant renormalisation adde
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