相关论文: Hydrogen Diffusion and Stabilization in Single-cry…
A recent experimental study of the metallization of hydrogen tracked the direct band gap and vibron frequency via infrared measurements up to ~425 GPa [P. Loubeyre et al., Nature 577, 631 (2020)]. Above this pressure, the direct gap has a…
We report the observation of a stepwise "melting" of the low-temperature Na-vacancy order in the layered transition metal oxide Na0.7CoO2. High-resolution neutron powder diffraction indicates the existence of two first-order structural…
We have studied conductance characteristics of mechanically fabricated Ni nanoconstrictions under controlling electrochemical potential and pH of the electrolyte. Conductance histogram showed clear feature peaked at 1-1.5 $G_{0}$…
This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…
We investigate the effect of hydrogen on the mobility of a screw dislocation in body-centered cubic (bcc) iron using first-principles calculations, and show that an increase of screw dislocation velocity is expected for a limited…
The abrupt metal insulator transition in $VO_2$ is attracting considerable interest from both fundamental and applicative angles. We report on DC I-V characteristics measured on $VO_2$ single crystals in the two-probe configuration at…
We study the coupled rotation-vibration levels of a hydrogen molecule in a confining potential with cylindrical symmetry. We include the coupling between rotations and translations and show how this interaction is essential to obtain the…
We carry out direct numerical simulations of turbulent astrophysical media that explicitly track ionizations, recombinations, and species-by-species radiative cooling. The simulations assume solar composition and follows the evolution of…
The 3D nano-structuring on the <10nm scale allows the refractive index of functional sensory materials(n>2) to be reduced and matched with the cladding of optical fiber(n~1.46) for low-loss integration. A high temperature capable hydrogen…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
We provide experimental evidence for confinement of water molecules in the pores of hexagonal structure of YPO4 at elevated temperatures upto 600 K using powder neutron diffraction. In order to avoid the large incoherent scattering from the…
The first order phase transition of a water cluster confined in a dynamic single-walled carbon nanotube is investigated using a classical molecular dynamics (MD) method. The formation of ice-nanotube is monitored through the structure…
Vanadium dioxide (VO2) is a thermochromic material that undergoes a phase transition from a monoclinic semiconducting state to a rutile metallic state at 68 degrees C, a temperature close to room temperature. This property makes VO2…
The insulator-to-metal transition (IMT) of the simple binary compound of vanadium dioxide VO$_2$ at $\sim 340$ K has been puzzling since its discovery more than five decades ago. A wide variety of photon and electron probes have been…
We study experimentally turbulent thermal diffusion of small particles in inhomogeneous and anisotropic stably stratified turbulence produced by one oscillating grid in the air flow. The velocity fields have been measured using a Particle…
The crystal structure of Na0.5CoO2, determined by powder neutron diffraction, is reported. The structure consists of layers of edge-shared CoO6 octahedra in a triangular lattice, with Na ions occupying ordered positions in the interleaving…
We use a combination of Raman spectroscopy and transport measurements to study thin flakes of the type-II Weyl semimetal candidate MoTe2 protected from oxidation. In contrast to bulk crystals, which undergo a phase transition from…
The hydrogen dynamics on a graphene sheet is studied in the presence of carbon vacancies. We analyze the motion of atomic H by means of molecular dynamics (MD) simulations, using a tight-binding Hamiltonian fitted to density-functional…
Pristine Antimony tungstate nanoparticles prepared via a simple hydrothermal process showcase interesting photocatalytic efficiency, degrading Methylene Blue (MB) completely in 180 min under visible light. In this study, the impact on…
Order(N) Tight-Binding Molecular Dynamics (TBMD) simulations are performed to investigate the thermal stability of (10,10) metallic Single-Walled Carbon Nanotubes (SWCNT). Periodic boundary conditions (PBC) are applied in axial direction.…