相关论文: First principle study of hydrogen behavior in hexa…
The interaction between dislocations is fundamental to plastic deformation, work hardening, and defect accumulation. While extensive research has focused on the impact of solutes on individual dislocations, how solutes affect…
In this paper we study the graphane. The Frenkel-Kontorova model on hexagonal lattice was used. We studied the case of one H atom above the C atom in the plane of graphane (we used the approximation of the hexagonal lattice in the plane).…
This paper presents an experimental and theoretical study of the distribution of carbon atoms in the octahedral interstitial sites of the face-centered cubic (fcc) phase of the iron-carbon system. The experimental part of the work consists…
In the Large helical device, a change of energetic particle mode is observed as He concentration is varied in ion-ITB type experiments, having constant electron density and input heating power but with a clear increase of central ion…
Recent experimental works reported observation of the {\omega} structure in steel. Here, stability of the {\omega} structure in steel is investigated based on first-principles with special interests in effects of interstitial C atoms. The…
Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…
First principles FLAPW- GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal WC doped with all 3d metals. The optimized lattice parameters, density of states, cohesive…
Palladium is an ideal system for understanding the behavior of hydrogen in metals. In Pd, H is located both in octahedral sites and in dislocation cores, which act as nanoscale H traps and form Cottrell atmospheres. Adjacent to a…
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron microscopy experiments, we have studied and characterized the…
We propose a computational scheme for the diffusion and retention of multiple hydrogen isotopes (HI) with multi-occupancy traps parameterized by first principles calculations. We show that it is often acceptable to reduce the complexity of…
Electron beam induced deposition with tungsten hexacarbonyl W(CO)6 as precursors leads to granular deposits with varying compositions of tungsten, carbon and oxygen. Depending on the deposition conditions, the deposits are insulating or…
Hydrogen uptake into body-centered cubic (bcc) iron as a root cause for subsequent hydrogen embrittlement, is initiated at the surface. In this paper, we quantify how readily H diffuses from the surface into the bulk. We consider a set of…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…
Structural behavior and equation of state of atomic and molecular crystal phases of dense hydrogen at pressures up to 3.5 TPa are systematically investigated with density functional theory. The results indicate that the Vinet EOS model that…
Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…
In this Letter, we present a simple model of aqueous interfacial molecular structure and we use this model to isolate the effects of hydrogen bonding on the dielectric properties of the liquid water-vapor interface. By comparing this model…
Water is a key ingredient for life and plays a central role as solvent in many biochemical reactions. However, the intrinsically quantum nature of the hydrogen nucleus, revealing itself in a large variety of physical manifestations,…
When the Coulomb interaction dominates over kinetic energy, electrons can crystallize into a Wigner crystal (WC). This paradigmatic correlated electronic phase has been realized in two-dimensional electron gases with parabolic band…
Water's ability to autoionize into hydroxide and hydronium ions profoundly influences surface properties, rendering interfaces either basic or acidic. While it is well-established that protons show an affinity to the air-water interface, a…