Related papers: Nature of low-temperature dense ice up to 80 GPa o…
We report results of MD simulations of amorphous ice in the pressure range 0 - 22.5 kbar. The high-density amorphous ice (HDA) prepared by compression of Ih ice at T = 80 K is annealed to T = 170 K at intermediate pressures in order to…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
The fundamental properties of ice have always attracted a lot of interest due to omnipresence of ice in many different natural contexts. Since cubic ice recently become experimentally accessible from a low-density gas hydrate precursor [1,…
Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our atomistic simulations show that, amongst these bcc ice phases, ices VII, VII' and X are the same thermodynamic phase under different…
We map the high-pressure phase diagram of nitrogen hydrate up to 16 GPa at room temperature by combining neutron diffraction, Raman spectroscopy, and crystal structure prediction. We reveal a rich sequence of structural transformations,…
Ice Ih has been studied by path-integral molecular dynamics simulations, using the effective q-TIP4P/F potential model for flexible water. This has allowed us to analyze finite-temperature quantum effects in this solid phase from 25 to 300…
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…
We report a detailed ab initio investigation on hydrogen bonding, geometry, electronic structure, and lattice dynamics of ice under a large high pressure range, including the ice X phase (55-380GPa), the previous theoretically proposed…
The pressure-temperature phase diagram of multiferroic $Ni_3V_2O_8$ is investigated for hydrostatic pressures up to 2 GPa. The stability range of the ferroelectric phase associated with the incommensurate helical spin order is reduced by…
We report a detailed ab initio investigation on the optical properties of ice under a wide high pressure range. The ice X phase (up to 380GPa), the theoretical proposed higher pressure phase ice XV (300GPa), as well as the ambient pressure…
We investigate the low temperature structural and electronic properties of the type-I clathrate Eu8Ga16Ge30 under pressure using x-ray powder diffraction (XRD), x-ray absorption near-edge structure (XANES) and x-ray magnetic circular…
The p-V-T equation of state of magnesium metal has been measured up to 20 GPa and 1500 K using both multianvil and opposite anvil techniques combined with synchrotron X-ray diffraction. To fit the experimental data, the model of…
We report the effects of hydrostatic pressure on the temperature-induced phase transitions in Fe1.08Te in the pressure range 0-3 GPa using synchrotron powder x-ray diffraction (XRD). The results reveal a plethora of phase transitions. At…
The structure of the recently identified metastable ice XVII, obtained by release of hydrogen from the C$_0$ D$_2$O-H$_2$ compound (filled ice), has been accurately measured by neutron powder diffraction. The diffraction pattern is indexed…
Effects of pressure and temperature on structural and thermodynamic properties of ice VII have been studied by using path-integral molecular dynamics (PIMD) simulations. Temperatures between 25 and 450 K, as well as pressures up to 12 GPa…
Synchrotron x-ray diffraction experiments have been carried out on Eu metal at ambient temperature to pressures as high as 92 GPa (0.92 Mbar). Following the well-known bcc-to-hcp transition at 12 GPa, a mixed phase region is observed from…
We present neutron powder diffraction results which give unambiguous evidence for the formation of the recently identified new crystalline ice phase[Lobban et al.,Nature, 391, 268, (1998)], labeled ice XII, at completely different…
We report high pressure X-ray diffraction and a detailed systematic Raman measurements on $ReS_2$ sample, which is mechanically exfoliated from a single crystal. A few new Bragg peaks are observed to emerge above 6 GPa indicating a…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective…
The crystal lattice of Sr$_2$IrO$_4$ is investigated with synchrotron X-ray powder diffraction under hydrostatic pressures up to $P=43$ GPa and temperatures down to $20$ K. The tetragonal unit cell is maintained over the whole investigated…