Related papers: Post-stishovite transition in hydrous aluminous Si…
When carbon dioxide (CO2) is injected into an aquifer or a depleted geological reservoir, its dissolution into solution results in acidification of the pore waters. As a consequence, the pore waters become more reactive, which leads to…
Glass-forming liquids are broadly classified as being fragile or strong, depending on the deviation from Arrhenius behavior of their relaxation times. A fragile to strong crossover is observed or inferred in liquids like water and silica,…
We report molecular dynamics simulation studies addressing the effects of pore connectivity on the dynamics of two representative fluids CO$_2$ and ethane in silicalite by systematically varying the degree of pore connectivity through…
We have performed experimental and theoretical studies of the structural stability of YAsO4 and YCrO4 at high pressures. X-ray diffraction experiments together with ab initio total-energy and lattice-dynamics calculations have allowed us to…
Freeze-thaw cycles can be regularly observed in nature in water and are essential in industry and science. Objects present in the medium will interact with either an advancing solidification front during freezing or a retracting…
Cadmium arsenide Cd$_3$As$_2$ hosts massless Dirac electrons in its ambient-conditions tetragonal phase. We report X-ray diffraction and electrical resistivity measurements of Cd$_3$As$_2$ upon cycling pressure beyond the critical pressure…
Interactions among dislocations and solute atoms are the basis of several important processes in metals plasticity. In body-centered cubic (bcc) metals and alloys, low-temperature plastic flow is controlled by screw dislocation glide, which…
An effective Hamiltonian which could model the interaction between a tunneling proton and the conduction electrons of a metal is investigated. A remarkably simple correlation between the motion of the $TLS$-atom and an angular-momentum…
The large volume change of the silicon (Si) during lithiation and delithiation process has long been a problem impeding its application as one of the most promising anode materials for LIBs. In this paper, we proposed a conceptually new…
We use molecular dynamics computer simulations and nuclear magnetic resonance experiments to investigate the dynamics of water at interfaces of molecular roughness and low mobility. We find that, when approaching such interfaces, the…
Results on the dynamics of silica are presented: vibrations and relaxations. Using molecular dynamics, glass structures are generated by rapidly quenching melts below the glass transition. For the local minima of the structures the…
The fragile-to-strong crossover seems to be a general feature of metallic glass-forming liquids. Here, we study the behavior of shear viscosity, diffusion coefficient and vibrational density of states for…
A lithium-doped magnesium hydride Li$_2$MgH$_{16}$ was recently reported [Y. Sun $et$ $al$., Phys. Rev. Lett. {\bf 123}, 097001 (2019)] to exhibit the highest ever predicted superconducting transition temperature $T_{\rm c}$ under high…
We study the transverse momentum ($p_T$) differential anisotropic flow and flow fluctuation in Pb+Pb collisions at $\sqrt{s_{NN}}$=5.02 TeV at the LHC. A (3+1)-dimensional CLVisc hydrodynamics framework with fluctuating TRENTO (or AMPT)…
Polymer brushes have found extensive applications as responsive surfaces, particularly in achieving tunable friction in solvent environments. Despite recent interest in extending this technology to air environments, little is known about…
Water hydrating phospholipid membranes determine their stability and function, as well as their interaction with other molecules. In this article we study, using all-atom molecular dynamics simulations, the rotational and translational…
The mass-dependent equilibrium stable isotope fractionation between different materials is an important geochemical process. Here we present an efficient method to compute the isotope fractionation between complex minerals and fluids at…
Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of $1/2<111>$ screw dislocations in binary tungsten-transition metal…
The observation of high-$T_c$ superconductivity (HTSC) in concomitant with pressure-induced orthorhombic-tetragonal structural transition in the bilayer La$_{3}$Ni$_2$O$_7$ has sparked hopes of achieving HTSC by stabilizing the tetragonal…
We present the results of large scale computer simulations in which we investigate the static and dynamic properties of sodium disilicate and sodium trisilicate melts. We study in detail the static properties of these systems, namely the…