206 research outputs found
Structure and bonding of dense liquid oxygen from first principles simulations
Using first principles simulations we have investigated the structural and
bonding properties of dense fluid oxygen up to 180 GPa. We have found that band
gap closure occurs in the molecular liquid, with a "slow" transition from a
semi-conducting to a poor metallic state occurring over a wide pressure range.
At approximately 80 GPa, molecular dissociation is observed in the metallic
fluid. Spin fluctuations play a key role in determining the electronic
structure of the low pressure fluid, while they are suppressed at high
pressure.Comment: 4 figure
The growth of ZnO crystals from the melt
The peculiar properties of zinc oxide (ZnO) make this material interesting
for very different applications like light emitting diodes, lasers, and
piezoelectric transducers. Most of these applications are based on epitaxial
ZnO layers grown on suitable substrates, preferably bulk ZnO. Unfortunately the
thermochemical properties of ZnO make the growth of single crystals difficult:
the triple point 1975 deg C., 1.06 bar and the high oxygen fugacity at the
melting point p_O2 = 0.35 bar lead to the prevailing opinion that ZnO crystals
for technical applications can only be grown either by a hydrothermal method or
from "cold crucibles" of solid ZnO. Both methods are known to have significant
drawbacks. Our thermodynamic calculations and crystal growth experiments show,
that in contrast to widely accepted assumptions, ZnO can be molten in metallic
crucibles, if an atmosphere with "self adjusting" p_O2 is used. This new result
is believed to offer new perspectives for ZnO crystal growth by established
standard techniques like the Bridgman method.Comment: 6 pages, 6 figures, accepted for J. Crystal Growt
New high-pressure phase of HfTiO4 and ZrTiO4 ceramics
We studied the high-pressure effects on the crystalline structure of
monoclinic HfTiO4 and ZrTiO4. We found that the compressibility of these
ceramics is highly non-isotropic, being the b-axis the most compressible one.
In addition, the a-axis is found to have a small and negative compressibility.
At 2.7 GPa (10.7 GPa) we discovered the onset of an structural phase transition
in HfTiO4 (ZrTiO4), coexisting the low- and high-pressure phases in a broad
pressure range. The new high-pressure phase has a monoclinic structure which
involves an increase in the Ti-O coordination and a collapse of the cell
volume. The equation of state for the low-pressure phase is also determined.Comment: 16 pages, 5 figures, 26 references, Article in Pres
Crystal structure of solid Oxygen at high pressure and low temperature
Results of X-ray diffraction experiments on solid oxygen at low temperature
and at pressures up to 10 GPa are presented.A careful sample preparation and
annealing around 240 K allowed to obtain very good diffraction patterns in the
orthorhombic delta-phase. This phase is stable at low temperature, in contrast
to some recent data [Y. Akahama et al., Phys. Rev. B64, 054105 (2001)], and
transforms with decreasing pressure into a monoclinic phase, which is
identified as the low pressure alpha-phase. The discontinuous change of the
lattice parameters, and the observed metastability of the alpha-phase
increasing pressure suggest that the transition is of the first order.Comment: 4 pages with three figure
High Pressure Insulator-Metal Transition in Molecular Fluid Oxygen
We report the first experimental evidence for a metallic phase in fluid
molecular oxygen. Our electrical conductivity measurements of fluid oxygen
under dynamic quasi-isentropic compression show that a non-metal/metal
transition occurs at 3.4 fold compression, 4500 K and 1.2 Mbar. We discuss the
main features of the electrical conductivity dependence on density and
temperature and give an interpretation of the nature of the electrical
transport mechanisms in fluid oxygen at these extreme conditions.Comment: RevTeX, 4 figure
Low-Energy Linear Structures in Dense Oxygen: Implications for the -phase
Using density functional theory implemented within the generalized gradient
approximation, a new non-magnetic insulating ground state of solid oxygen is
proposed and found to be energetically favored at pressures corresponding to
the -phase. The newly-predicted ground state is composed of linear
herringbone-type chains of O molecules and has {\it Cmcm} symmetry (with an
alternative monoclinic cell). Importantly, this phase supports IR-active
zone-center phonons, and their computed frequencies are found to be in broad
agreement with recent infrared absorption experiments.Comment: 4 pages, 4 figure
Melting of tantalum at high pressure determined by angle dispersive x-ray diffraction in a double-sided laser-heated diamond-anvil cell
The high pressure and high temperature phase diagram of Ta has been studied
in a laser-heated diamond-anvil cell (DAC) using x-ray diffraction measurements
up to 52 GPa and 3800 K. The melting was observed at nine different pressures,
being the melting temperature in good agreement with previous laser-heated DAC
experiments, but in contradiction with several theoretical calculations and
previous piston-cylinder apparatus experiments. A small slope for the melting
curve of Ta is estimated (dTm/dP = 24 K/GPa at 1 bar) and a possible
explanation for this behaviour is given. Finally, a P-V-T equation of states is
obtained, being the temperature dependence of the thermal expansion coefficient
and the bulk modulus estimated.Comment: 31 pages, 8 figures, to appear in J.Phys.:Cond.Matte
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