Related papers: Structural and phase evolution in U$_3$Si$_2$ duri…
Fusion reactions in the crust of an accreting neutron star are an important source of heat, and the depth at which these reactions occur is important for determining the temperature profile of the star. Fusion reactions depend strongly on…
The deuterium fraction [N$_2$D$^+$]/[N$_2$H$^+$], may provide information about the ages of dense, cold gas structures, important to compare with dynamical models of cloud core formation and evolution. Here we introduce a complete chemical…
We measured the polarized optical conductivity of URu$_2$Si$_2$ from room temperature down to 5 K, covering the Kondo state, the coherent Kondo liquid regime, and the hidden-order phase. The normal state is characterized by an anisotropic…
Sorption of As(III) by calcite was investigated as a function of As(III) concentration, time and pH. The sorption isotherm, i.e. the log As(III) vs. log [As(OH)3 degrees / Assat] plot is S-shaped and has been modelled on an extended version…
LaRu$_3$Si$_2$ is of current research interest as a kagome metal with a superconducting transition temperature, $T_c\sim$7 K and higher temperature charge density wave (CDW) orders. Here we report electrical transport and X-ray diffraction…
Oxygen nonstoichiometry, electrical conductivity and thermal expansion of La2 xSrxNiO4-\delta phases with high levels of strontium substitution (1 =< x =< 1.4) have been investigated in air and oxygen atmosphere in the temperature range…
The crystalline structures of superionic high temperature copper selenides Cu$_{2-x}$Se ($0 \le x \le 0.25$) produced by Mechanical Alloying were investigated using X-ray diffraction (XRD) technique. The measured XRD patterns showed the…
We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…
We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
We study hard-core bosons with unfrustrated hopping ($t$) and nearest neighbour repulsion ($U$) on the triangular lattice. At half-filling, the system undergoes a zero temperature ($T$) quantum phase transition from a superfluid phase at…
Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable example are the high-pressure phases of H$_2$O, where quantum proton fluctuations favor the…
We have observed the J=3-2 transition of N2H+ and N2D+ to investigate the trend of deuterium fractionation with evolutionary stage in three selected regions in the Infrared Dark Cloud (IRDC) G28.34+0.06 with the Submillimeter Telescope…
By means of first-principles calculations, we investigate the thermal properties of silica as it evolves, under hydrostatic compression, from a stishovite phase into a CaCl$_2$-type structure. We compute the thermal conductivity tensor by…
Interaction of NH$_3$$^{+}$ (ND$_3$$^{+}$) and NH$^{+}$ with a hydrocarbon-covered tungsten surface kept at room temperature and heated to 150{\deg}C and 300{\deg}C showed a series of reactions between the projectile ion and hydrocarbons…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…
A continuous supersonic flow reactor has been used to measure rate constants for the C + NH3 reaction over the temperature range 50 to 296 K. C atoms were created by the pulsed laser photolysis of CBr4. The kinetics of the title reaction…
An attempt is made to explain the recently reported occurrence of ultradense deuterium as an isothermal transition of Rydberg matter into a high density phase by quantum mechanical exchange forces. It is conjectured that the transition is…