124 research outputs found
Hexagonal structure of phase III of solid hydrogen
A hexagonal structure of solid molecular hydrogen with symmetry is
calculated to be more stable below about 200 GPa than the monoclinic
structure identified previously as the best candidate for phase III. We find
that the effects of nuclear quantum and thermal vibrations play a central role
in the stabilization of . The and structures are very
similar and their Raman and infra-red data are in good agreement with
experiment. However, our calculations show that the hexagonal
structure provides better agreement with the available x-ray diffraction data
than the structure at pressures below about 200 GPa. We suggest that two
phase-III-like structures may be formed at high pressures, hexagonal
below about 200 GPa and monoclinic at higher pressures.B.M. acknowledges Robinson College, Cambridge, and the Cambridge Philosophical Society for a Henslow Research Fellowship. R.J.N., E.G., and C.J.P. acknowledge financial support from the Engineering and Physical Sciences Research Council (EPSRC) of the United Kingdom (Grants No. EP/J017639/1, No. EP/J003999/1, and No. EP/K013688/1, respectively). C.J.P. is also supported by the Royal Society through a Royal Society Wolfson Research Merit award. The calculations were performed on the Darwin Supercomputer of the University of Cambridge High Performance Computing Service facility (http://www.hpc.cam.ac.uk/) and the Archer facility of the UK national high performance computing service, for which access was obtained via the UKCP consortium and funded by EPSRC Grant No. EP/K014560/1.This is the author accepted manuscript. The final version is available from the American Physical Society via https://doi.org/10.1103/PhysRevB.94.13410
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Solid Nitrogen at Extreme Conditions of High Pressure and Temperature
We review the phase diagram of nitrogen in a wide pressure and temperature range. Recent optical and x-ray diffraction studies at pressures up to 300 GPa and temperatures in excess of 1000 K have provided a wealth of information on the transformation of molecular nitrogen to a nonmolecular (polymeric) semiconducting and two new molecular phases. These newly found phases have very large stability (metastability) range. Moreover, two new molecular phases have considerably different orientational order from the previously known phases. In the iota phase (unlike most of other known molecular phases), N{sub 2} molecules are orientationally equivalent. The nitrogen molecules in the theta phase might be associated into larger aggregates, which is in line with theoretical predictions on polyatomic nitrogen
The Interiors of Giant Planets: Models and Outstanding Questions
We know that giant planets played a crucial role in the making of our Solar
System. The discovery of giant planets orbiting other stars is a formidable
opportunity to learn more about these objects, what is their composition, how
various processes influence their structure and evolution, and most importantly
how they form. Jupiter, Saturn, Uranus and Neptune can be studied in detail,
mostly from close spacecraft flybys. We can infer that they are all enriched in
heavy elements compared to the Sun, with the relative global enrichments
increasing with distance to the Sun. We can also infer that they possess dense
cores of varied masses. The intercomparison of presently caracterised
extrasolar giant planets show that they are also mainly made of hydrogen and
helium, but that they either have significantly different amounts of heavy
elements, or have had different orbital evolutions, or both. Hence, many
questions remain and are to be answered for significant progresses on the
origins of planets.Comment: 43 pages, 11 figures, 3 tables. To appear in Annual Review of Earth
and Planetary Sciences, vol 33, (2005
Thermal equation of state of cubic boron nitride: Implications for a high-temperature pressure scale
The equation of state of cubic boron nitride (cBN) has been determined to a maximum temperature of 3300 K at a simultaneous static pressure of up to more than 70 GPa. Ab initio calculations to 80 GPa and 2000 K have also been performed. Our experimental data can be reconciled with theoretical results and with the known thermal expansion at 1 bar if we assume a small increase in pressure during heating relative to that measured at ambient temperature. The present data combined with the Raman measurements we presented earlier form the basis of a high-temperature pressure scale that is good to at least 3300 K
Transparent dense sodium
Under pressure, metals exhibit increasingly shorter interatomic distances.
Intuitively, this response is expected to be accompanied by an increase in the
widths of the valence and conduction bands and hence a more pronounced
free-electron-like behaviour. But at the densities that can now be achieved
experimentally, compression can be so substantial that core electrons overlap.
This effect dramatically alters electronic properties from those typically
associated with simple free-electron metals such as lithium and sodium, leading
in turn to structurally complex phases and superconductivity with a high
critical temperature. But the most intriguing prediction - that the seemingly
simple metals Li and Na will transform under pressure into insulating states,
owing to pairing of alkali atoms - has yet to be experimentally confirmed. Here
we report experimental observations of a pressure-induced transformation of Na
into an optically transparent phase at 200 GPa (corresponding to 5.0-fold
compression). Experimental and computational data identify the new phase as a
wide bandgap dielectric with a six-coordinated, highly distorted
double-hexagonal close-packed structure. We attribute the emergence of this
dense insulating state not to atom pairing, but to p-d hybridizations of
valence electrons and their repulsion by core electrons into the lattice
interstices. We expect that such insulating states may also form in other
elements and compounds when compression is sufficiently strong that atomic
cores start to overlap strongly.Comment: Published in Nature 458, 182-185 (2009
Graphene under hydrostatic pressure
In-situ high pressure Raman spectroscopy is used to study monolayer, bilayer
and few-layer graphene samples supported on silicon in a diamond anvil cell to
3.5 GPa. The results show that monolayer graphene adheres to the silicon
substrate under compressive stress. A clear trend in this behaviour as a
function of graphene sample thickness is observed. We also study unsupported
graphene samples in a diamond anvil cell to 8 GPa, and show that the properties
of graphene under compression are intrinsically similar to graphite. Our
results demonstrate the differing effects of uniaxial and biaxial strain on the
electronic bandstructure.Comment: Accepted in Physical Review B with minor change
High-pressure polymorphism in pyridine
Single crystals of the high-pressure phases II and III of pyridine have been obtained by in situ crystallization at 1.09 and 1.69 GPa, revealing the crystal structure of phase III for the first time using X-ray diffraction. Phase II crystallizes in P212121 with Z' = 1 and phase III in P41212 with Z' = ½. Neutron powder diffraction experiments using pyridine-d5 establish approximate equations of state of both phases. The space group and unit-cell dimensions of phase III are similar to the structures of other simple compounds with C 2v molecular symmetry, and the phase becomes stable at high pressure because it is topologically close-packed, resulting in a lower molar volume than the topologically body-centred cubic phase II. Phases II and III have been observed previously by Raman spectroscopy, but have been mis-identified or inconsistently named. Raman spectra collected on the same samples as used in the X-ray experiments establish the vibrational characteristics of both phases unambiguously. The pyridine molecules interact in both phases through CH⋯π and CH⋯N interactions. The nature of individual contacts is preserved through the phase transition between phases III and II, which occurs on decompression. A combination of rigid-body symmetry mode analysis and density functional theory calculations enables the soft vibrational lattice mode which governs the transformation to be identified
A quantum fluid of metallic hydrogen suggested by first-principles calculations
It is generally assumed that solid hydrogen will transform into a metallic
alkali-like crystal at sufficiently high pressure. However, some theoretical
models have also suggested that compressed hydrogen may form an unusual
two-component (protons and electrons) metallic fluid at low temperature, or
possibly even a zero-temperature liquid ground state. The existence of these
new states of matter is conditional on the presence of a maximum in the melting
temperature versus pressure curve (the 'melt line'). Previous measurements of
the hydrogen melt line up to pressures of 44 GPa have led to controversial
conclusions regarding the existence of this maximum. Here we report ab initio
calculations that establish the melt line up to 200 GPa. We predict that subtle
changes in the intermolecular interactions lead to a decline of the melt line
above 90 GPa. The implication is that as solid molecular hydrogen is
compressed, it transforms into a low-temperature quantum fluid before becoming
a monatomic crystal. The emerging low-temperature phase diagram of hydrogen and
its isotopes bears analogies with the familiar phases of 3He and 4He, the only
known zero-temperature liquids, but the long-range Coulombic interactions and
the large component mass ratio present in hydrogen would ensure dramatically
different propertiesComment: See related paper: cond-mat/041040
Elastic isotropy of hcp-Fe under Earth core conditions
Our first-principles calculations show that both the compressional and shear
waves of hcp-Fe become elastically isotropic under the high temperatures of
Earth inner core conditions, with the variation in sound velocities along
different angles from the c axis within 1%. We computed the thermoelasticity at
high pressures and temperatures from quasiharmonic linear response
linear-muffin-tin-orbital calculations in the generalized-gradient
approximation. The calculated anisotropic shape and magnitude in hcp-Fe at
ambient temperature agree well with previous first-principles predictions, and
the anisotropic effects show strong temperature dependences. This implies that
other mechanisms, rather than the preferential alignment of the hcp-Fe crystal
along the Earth rotation axis, account for the seismic P-wave travel time
anomalies. Either the inner core is not hcp iron, and/or the seismologically
observed anisotropy is caused by inhomogeneity, i.e. multiple phases.Comment: 16 pages, 3 figure
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