相关论文: First principle study of hydrogen behavior in hexa…
The storage of hydrogen (H$_2$) is of economic and ecological relevance, because it could potentially replace petroleum-based fuels. However, H$_2$ storage at mild condition remains one of the bottlenecks for its widespread usage. In order…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
Fast proton conduction mechanism is of key importance for achieving high performance in fuel cell membranes, batteries, supercapacitors, and electrochromic materials. Enhanced proton diffusion is often observed in hydrated materials where…
Helium (He) retention in tungsten (W) is a concern in fusion reactors since it could be detrimental to plasma facing components performance and influence the fusion fuel balance. He being not soluble in W, it tends to agglomerate on…
The insulator-metal transition, accompanying the structural phase transition from 2H to 1T$^\prime$ structure, has been reported in two-dimensional W-S-Te and W-Se-Te systems. It is also reported that Te atoms tend to occupy a specific site…
There is a large discrepancy between the experimental observations and the theoretical predictions in the morphology of hexagonal boron nitride (h-BN) nanosheets. Theoretically-predicted hexagons terminated by armchair edges are not…
Static and dynamic changes induced by adsorption of atomic hydrogen on the NiAl(110) lattice at 130 K have been examined as a function of adsorbate coverage. Adsorbed hydrogen exists in three distinct phases. At low coverages the hydrogen…
Patterns of vorticity in the wake of a single rectangular winglet (vortex generator) embedded in a turbulent boundary layer have been studied using Stereoscopic Particle Image Velocimetry (SPIV). The winglet was mounted normally to a flat…
Parameters of the nonorthogonal tight-binding model for hydrocarbons are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths and binding energies for different molecules CnHm.…
We study the stability of the hydrogen molecule interacting with the environment according to the balanced gain and loss energy scheme. We determined the properties of the molecule taking into account all electronic interactions, where the…
It is observed that interstitial hydrogen nucleii on a metallic lattice are strongly coupled to their near neighbours by the unscreened electromagnetic field mediating transitions between low-lying states. It is shown that the dominant…
Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C$_{60}$ and forms endohedral supramolecular complex H$_2$@C$_{60}$. In this confinement hydrogen acquires new properties. Its translational motion…
The atomic structure of icosahedral B$_4$C boron carbide is determined by comparing existing infra-red absorption and Raman diffusion measurements with the predictions of accurate {\it ab initio} lattice-dynamical calculations performed for…
We describe the atomic-level motions in caesium hydroxide monohydrate (CsOH$\cdot$H$_2$O), which is a chemical compound containing layers of water and hydroxide ions. At this composition, each oxygen is involved in three hydrogen bonds…
The behaviour of a tungsten first wall is studied under the irradiation conditions predicted for the different operation scenarios of the European Laser fusion project HiPER, which is based on direct drive targets and an evacuated dry wall…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
We employ a canonical variational framework for the predictive characterization of structural instabilities that develop during the diffusion-driven transient swelling of hydrogels under geometrical constraints. The variational formulation…
Ab initio calculations have been performed to clarify the primary behaviors of He atoms in vanadium and to generate the database for the development of the interatomic potential for V-He system within the framework of the"s-band"model.The…
At low temperatures (10 K), hydrogen atoms can diffuse quickly on grain ice mantles and frequently encounter hydrogen molecules, which cover a notable fraction of grain surface. The desorption energy of H atoms on H2 substrates is much less…
The reported diffusion constants for hydrogen in silicon vary over six orders of magnitude. This spread in measured values is caused by the different concentrations of defects in the silicon that has been studied. Hydrogen diffusion is…