Related papers: Hydrogen Diffusion and Stabilization in Single-cry…
A series of MD and DFT simulations were performed to investigate hydrogen self-clustering and retention in tungsten. Using a newly develop machine learned interatomic potential, spontaneous formation of hydrogen platelets was observed after…
Optical anisotropy in crystalline solids enables direction-dependent light-matter interactions and underpins a variety of advanced photonic functionalities. In this context, Vanadium dioxide (VO2) represents a prototypical material that…
We have performed thermal expansion and compressibility measurements on the recently discovered superconducting material NaxCoO2*4xD2O (x=1/3) using neutron powder diffraction over the temperature range 10-295 K and the pressure range 0-0.6…
The formation of VO2 crystalline domains in amorphous substoichiometric nanocolumnar VOx thin films subjected to an oxidation process at temperatures below 300{\deg}C has been studied. It is obtained that values of [O]/[V] above 1.9 lead to…
In this work, a new algorithm is proposed to compute single particle (infinite dilution) thermodiffusion using Non-Equilibrium Molecular Dynamics simulations through the estimation of the thermophoretic force that applies on a solute…
We refer to our recent calculations (Eur. Phys. J. B, \textbf{86}, 252 (2013)) of metallization pressure of the three-dimensional simple-cubic crystal of atomic hydrogen and study the effect on the crucial results concocting from…
Dynamical and statistical behavior of the ionic particles in dissolved salts have long been known, but their hydration shells still raise unsettled questions. We engineered a ``diffusion tunnel diode" that is structurally analogous to the…
We perform molecular dynamics simulations to investigate the diffusive motion of TIP5P water in the direction perpendicular to the two hydrophobic confining walls. To calculate the diffusion coefficient, we use the concept of the…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
We investigate the hydrogen adsorption capacity of Na-coated carbon nanotubes (Na-SWCNTs) using first-principles electronic structure calculations at absolute temperature and pressure. A single Na atom is always found to occupy the hollow…
Highly oriented VO2 thin films were grown on sapphire substrates by the sol-gel method that includes a low pressure annealing in an oxygen atmosphere. This reduction process effectively promotes the formation of the VO2 phase over a…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…
The best level of ordering and straightening of carbon nanotube arrays is often achieved when they are grown in a dielectric matrix, so such structures present the most suitable candidates for future channeling experiments with carbon…
We have performed quasielastic and inelastic neutron scattering (QENS and INS) measurements from 300 K to 1173 K to investigate the Na-diffusion and underlying host dynamics in Na2Ti3O7. The QENS data show that the Na atoms undergo…
We meticulously study the individual effects of hydrogen irradiation and annealing on the electronic structure and magnetic properties of nanostructured MoS2 thin films grown through Chemical Vapor Deposition (CVD). The role of…
Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Oxyhydrides represent a new class of functional materials, yet the synthesis of dense polycrystals or single-crystals suitable for transport studies remains a significant challenge due to hydrogen desorption at elevated temperatures. The…
Metallic hydrogen is expected to exhibit remarkable physics. Of particular interest in this work is the possibility of high-temperature superconductivity. Comparing calculations of the superconducting critical temperatures of the solid…
We study the breakdown of diffusive hydrodynamics in holographic systems dual to neutral dilatonic black holes with extremal near horizon geometries conformal to AdS$_2\times\,$R$^2$. We find that at low temperatures by tuning the effective…