Related papers: Ground-State Structures of Ice at High-Pressures
The morphology of water ice in the interstellar medium is still an open question. Although accretion of gaseous water could not be the only possible origin of the observed icy mantles covering dust grains in cold molecular clouds, it is…
Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present a new algorithm for…
The high-pressure behavior of monoclinic VO$_2$ is revisited by a combination of Raman spectroscopy and X-ray diffraction on a single crystal under hydrostatic conditions at room temperature. A soft mode is observed up to P$_c$ = 13.9(1)…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…
A calculation of the rotational S$_0$(0) frequencies in high pressure solid para-hydrogen is performed. Convergence of the perturbative series at high density is demonstrated by the calculation of second and third order terms. The results…
Hydrogen hydrates (HH) are a unique class of materials composed of hydrogen molecules confined within crystalline water frameworks. Among their multiple phases, the filled ice structures, particularly the cubic C2 phase, exhibit…
H2O is an important constituent in planetary bodies, controlling habitability and, in geologically-active bodies, plate tectonics. At pressures within the interior of many planets, the H-bonds in H2O collapse into stronger, ionic bonds.…
The premelting of ice is well known, but little is known about how the premelted and solid surfaces convert to each other. In this work, the transition dynamics between two phases are revealed with large-scale molecular dynamics…
We determine numerically the ground state of the two-dimensional, fully polarized electron gas within the Hartree-Fock approximation without imposing any particular symmetries on the solutions. At low electronic densities, the Wigner…
Based on neutron wide-angle diffraction and small-angle neutron scattering experiments, we show that there is a correlation between the preparational conditions of amorphous ice structures, their microscopic structural properties, the…
We construct a mean field theory for the lattice model of a structural glass and solve it using the replica method and one step replica symmetry breaking ansatz; this theory becomes exact in the limit of infinite dimensions. Analyzing…
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…
Ice crystals growing in highly supersaturated air at temperatures near -5 C exhibit a distinctive, nonplanar dendritic morphology that has not been previously documented or explained. We examine this structure and identify its most…
The crystal structure of solid oxygen at low temperatures and at pressures up to 7 GPa is studied by theoretical calculations. In the calculations, the adiabatic potential of the crystal is approximated by a superposition of pair-potentials…
Interacting many-particle systems can self-organize into a rich variety of crystalline structures. While symmetry provides a powerful framework for predicting whether transitions between crystal states are continuous or discontinuous,…
The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…
With climate modeling predicting a raise of at least 2 C by year 2100, the fate of ice has become a serious concern, but we still do not understand how ice grows (or melts). In the atmosphere, crystal growth rates of basal and prismatic…
Recent cutting-edge experiments have provided {\it in situ} structure characterization and measurements of the pressure ($P$), density ($\bar{\rho}$) and temperature ($T$) of shock compressed silicon in the 100 GPa range of pressures and…
Based on its simple valence electron configuration, we may expect lithium to have straightforward physical properties that are easily explained. However, solid lithium, when cooled below 77 K, develops a complex structure that has been…