Related papers: Structural response of alpha-quartz under plate-im…
The structural stability and physical properties of CrVO4 under compression were studied by X-ray diffraction, Raman spectroscopy, optical absorption, resistivity measurements, and ab initio calculations up to 10 GPa. High-pressure X-ray…
Changes in atomic coordination numbers at high pressures are fundamental to condensed-matter physics because they initiate the emergence of unexpected structures and phenomena. Silicon is capable of forming eight-, nine-, and…
A cubic structure of polymer colloid complexes is studied. The technique of the research includes i) an analysis of well-known literature SAXS data; on this base, at some assumptions, ii) constructing a simple model to estimate geometric…
Based on a previously proposed thermodynamic analysis, we study the relative stabilities of five Si phases under uniaxial compression using ab initio methods. The five phases are diamond, beta-tin, sh, sc, and hcp structures. The possible…
The equation of state and phase diagram of isospin-symmetric chemically equilibrated mixture of alpha particles and nucleons are studied in the mean-field approximation. The model takes into account the effects of Fermi and Bose statistics…
Among the family of TMDs, ReS2 takes a special position, which crystalizes in a unique distorted low-symmetry structure at ambient conditions. The interlayer interaction in ReS2 is rather weak, thus its bulk properties are similar to that…
We study the pressure-induced structural transformation of Ge$_{136}$ clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphization followed by an ultrafast recrystallization to the…
A chain of singly-charged particles, confined by a harmonic potential, exhibits a sudden transition to a zigzag configuration when the radial potential reaches a critical value, depending on the particle number. This structural change is a…
The thermodynamic stable phase of cerium metal in the intermediate pressure regime (5.0--13.0 GPa) is studied in detail by the newly developed local-density approximation (LDA)+ Gutzwiller method, which can include the strong correlation…
We report high pressure structural phase transformation sequence in a layered Iron-based superconducting compound FeSe0.3Te0.7 to 31 GPa at room temperature. The ambient pressure PbO type tetragonal phase (Space Group - P4/nmm) transforms…
A finite-element approach based on the first-order FE 2 homogenisation technique is formulated to analyse the alkali-silica reaction-induced damage in concrete structures, by linking the concrete degradation at the macro-scale to the…
The effects of pressure up to $\sim 20$ kbar, on the structural phase transition of lightly Sn-doped BaFe$_2$As$_2$, as well as on the superconducting transition temperature and upper critical field of (Ba$_{0.55}$K$_{0.45}$)Fe$_2$As$_2$…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
We report on our investigation of the crystal structure of arsenic under compression, focusing primarily on the pressure-induced A7 to simple cubic (sc) phase transition. The two-atom rhombohedral unit cell is subjected to pressures ranging…
The simple alkali metal Na, that crystallizes in a body-centred cubic structure at ambient pressure, exhibits a wealth of complex phases at extreme conditions as found by experimental studies. The analysis of the mechanism of stabilization…
Alpha S8 is the most stable crystalline form, at ambient pressure and temperature (STP), of elemental sulfur. In this paper we analyze the zero pressure low temperature part of the phase diagram of this crystal, in order to test a simple…
The crystal structures of the quasi-one-dimensional organic salts (TMTTF)$_2$PF$_6$ and (TMTSF)$_2$PF$_6$ were studied by pressure-dependent x-ray diffraction up to 10 GPa at room temperature. The unit-cell parameters exhibit a clear…
Angle-dispersive x-ray diffraction (ADXRD) and x-ray absorption near edge structure (XANES) measurements have been performed in the AWO4 tungstates CaWO4 and SrWO4 under high pressure up to approximately 20 GPa. Similar phase transitions…
The 5d-transition metal pyrochlore oxide Cd2Re2O7, which was recently suggested to be a prototype of the spin-orbit-coupled metal [Phys. Rev. Lett. 115, 026401 (2015)], exhibits an inversion-symmetry breaking (ISB) transition at 200 K and a…
We study the phase behavior of hard spheres confined between two parallel hard plates using extensive computer simulations. We determine the full equilibrium phase diagram for arbitrary densities and plate separations from one to five…