Creating new layered structures at high pressures: SiS2

Creating new layered structures at high pressures: SiS2

Old and novel layered structures are attracting increasing attention for their physical, electronic, and frictional properties. SiS2, isoelectronic to SiO2, CO2 and CS2, is a material whose phases known experimentally up to 6 GPa exhibit 1D chain-like, 2D layered and 3D tetrahedral structures. We present highly predictive ab initio calculations combined with evolutionary structure search and mo...

Room-temperature structures of solid hydrogen at high pressures.

By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited into an insulating partially ordered hcp phase (po-hcp), a mixture of ordered graphene-like H(2) layers and the other layers of weakly coupled, disordered H(...

New phases of N2O4 at high pressures and high temperatures

High P–T studies of molecular N2O4 using Raman, synchrotron infrared, and X-ray diffraction measurements reveal several new phenomena. Significant changes in the vibrational spectra indicate a phase transition at about 12 GPa. The X-ray diffraction measurements show that the material remains cubic through the transition. We ascribe the transition to a change in the molecular geometry of N2O4 wi...

Adsorption at High Pressures

New phase diagram of oxygen at high pressures and temperatures.

In situ high P-T Raman measurements and optical observations of solid and fluid oxygen up to 1250 K between 8 and 25 GPa reveal the existence of a new molecular phase eta and strikingly unusual behavior of the melting curve. Three triple points were also identified in the P-T domain of the new phase. The data give a direct measure of the melting curve that greatly extends previous optical inves...