相关论文: Pressure induced structural and dynamical changes …
We report the structural and magnetic properties of four-layer Aurivillius compound Bi$_5$FeTi$_3$O$_{15}$ (BFTO) at high hydrostatic pressure conditions. The high-pressure XRD data does not explicitly show structural phase transitions with…
We report results of ab initio constant-pressure molecular dynamics simulations of sulfur compression leading to structural transition and pressure-induced amorphization. Starting from the orthorhombic S-I phase composed of S$_8$ ring…
We report a detailed study of the transport coefficients of $\beta$-Bi$_4$I$_4$ quasi-one dimensional topological insulator. Electrical resistivity, thermoelectric power, thermal conductivity and Hall coefficient measurements are consistent…
The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
Passive flow control via fluid-structure interaction (FSI) is a promising paradigm for unmanned aerial vehicles operating in vortex-dominated low Reynolds number regimes. A flexible structure has the potential to passively alter key…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
The quantum nature of the hydrogen lattice in superconducting hydrides can have crucial effects on the material's properties. Taking a detailed look at the dynamic stability of the recently predicted BaSiH$_8$ phase, we find that the…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
The evolution of topology of the B-C phase diagram has been studied at pressures up to 24 GPa using models of phenomenological thermodynamics with interaction parameters derived from experimental data on phase equilibria at high pressures…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
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 high-pressure experimental and theoretical investigation of the structural properties of zircon-type HoVO4. Angle-dispersive x-ray diffraction measurements were carried out under quasi-hydrostatic and partial non-hydrostatic…
Glasses derive their functional properties from complex relaxation dynamics that remain enigmatic under extreme conditions. While the temperature dependence of these relaxation processes is well-established, their behavior under…
The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab…
Molecular dynamics simulation studies were performed to investigate the structural and dynamic properties of liquid carbon disulfide from ambient to elevated pressure conditions. The results obtained have revealed structural changes at high…
Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, including such classes of materials as, metals, semiconductors, superconductors, or minerals. In particular, the phase…
Amorphous silica density at ambient pressure is known to depend on thermal history (through the quenching rate) but also, at room temperature, on the maximum pressure applied in the past. Here we show that beyond density, a mechanical…
Based on the unbiased structure prediction, we showed that the stable form of NiSi compound under the pressure of 100 and 200 GPa is the Pmmn-structure. Furthermore, we discovered a new stable phase - the deformed tetragonal CsCl-type…