Related papers: Quasi-molecular and atomic phases of dense solid h…

According to microscopic calculations with antisymmetrized molecular dynamics, we studied cluster features in stable and unstable nuclei. A variety of structure was found in stable and unstable nuclei in the $p$-shell and $sd$-shell…

We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…

This is a short review of the physical ideas,algorithm for the calculation of the phase transition pressure and some results of a semi-classical theory of the behaviour of materials under high pressure proposed by P.Savic and R.Kasanin.It…

Using evolutionary crystal structure prediction algorithm USPEX, we showed that at pressures of the Earth's lower mantle CaAl2O4 is the only stable calcium aluminate. At pressures above 7.0 GPa it has the CaFe2O4-type structure and space…

We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…

We theoretically give an infinite number of metastable crystal structures for the superconducting sulfur hydride H$_{x}$S under pressure. It has been thought that theoretically predicted structures of H$_{2}$S and H$_{3}$S exhibit low and…

Understanding the physics of supercooled liquids near glassy transition remains one of the major challenges in condensed matter science. There has been long recognized that supercooled liquids have spatially dynamical heterogeneity whose…

The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…

Hydrogen-rich superhydrides are believed to be very promising high-T$_c$ superconductors, with experimentally observed critical temperatures near room temperature, as shown in recently discovered lanthanide superhydrides at very high…

The iron-sulfur system is important for planetary interiors and is intensely studied, particularly for better understanding of the cores of Mars and Earth. Yet, there is a paradox about high-pressure stability of FeS: ab initio global…

Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…

The properties of hydrogen at high pressure have wide implications in astrophysics and high-pressure physics. Its phase change in the liquid is variously described as a metallization, H2-dissociation, density discontinuity or plasma phase…

We study the phase behaviour of a quasi-two dimensional cholesteric liquid crystal shell. We characterise the topological phases arising close to the isotropic-cholesteric transition, and show that they differ in a fundamental way from…

The phase diagram of water harbours many mysteries: some of the phase boundaries are fuzzy, and the set of known stable phases may not be complete. Starting from liquid water and a comprehensive set of 50 ice structures, we compute the…

Using density functional molecular dynamics simulations, we study the behavior of different hydrogen-oxygen compounds at megabar pressures and several thousands of degrees Kelvin where water has been predicted to occur in superionic form.…

We consider a mixture of hard core bosonic polar molecules, interacting via repulsive dipole-dipole interaction, and one atomic bosonic species. The mixture is confined on a two-dimensional square lattice and, at low enough temperatures,…

Hydrogen-sulfide (H2S) was studied by x-ray synchrotron diffraction (XRD) and Raman spectroscopy up to 150 GPa at 180-295 K and by quantum-mechanical variable-composition evolutionary simulations. The experiments show that H2S becomes…

The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…

We discuss the geometric phases and flux densities for the metastable states of hydrogen with principal quantum number n=2 being subjected to adiabatically varying external electric and magnetic fields. Convenient representations of the…

Monte Carlo computer simulations of a quasi two dimensional (2D) dipolar fluid at low and intermediate densities indicate that the structure of the fluid is well described by an ideal mixture of self-assembling clusters. A detailed analysis…