Subsurface bonding of hydrogen in niobium: A molecular-dynamics study
نویسندگان
چکیده
Binding energy of hydrogen in a ~100! niobium slab is investigated through molecular-dynamics simulations. We introduce a hydrogen-niobium interaction potential that contains an attractive as well as a repulsive part, which is valid for surface-diffusion calculations. Simulations for high and low temperatures ~compared with uDebye! are presented. For the former case, we found that the hydrogen diffuses in the slab with a diffusion coefficient in agreement with experiment, and in most cases it is trapped inside the slab for T <900 K. Close to room temperature, there is an enhancement of the hydrogen binding energy, which causes self-trapping close to the surface. @S0163-1829~98!07043-X#
منابع مشابه
Subsurface bonding of hydrogen in transition metals: dependence on surface orientation
The calculation of the surface-induced enhancement of the binding energy of hydrogen impurities in transition metals, previously reported for close-packed surfaces, are extended to open surfaces in the fee and bee structures. The effect is found to be stronger for close-packed surfaces than for open ones. Numerical values for the subsurface bonding energy in I% and Pd are given, from which chan...
متن کاملTransport of a Liquid Water-Methanol Mixture in a Single Wall Carbon Nanotube
In this work, a molecular dynamics simulation of the transport of water - methanol mixture through the single wall carbon nanotube (SWCNT) is reported. Methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is as an intermediate between polar and strongly polar molecules. Some physical properties of the methanol-water mixture such as r...
متن کاملCalculation of Physical Properties of the Methanol-Water Mixture Using Molecular Dynamics Simulation
In this study some properties ofthe methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and <span style="font-size: 10pt; colo...
متن کاملIsomerism and Hydrogen Bonding in the Cis-enol Forms of 1-(n-pyridyl)butane-1,3-diones: A Theoretical Study
Molecular structure, isomerism, conformational stability and intramolecular hydrogen bonding (IHB) of cis-enol forms of 1-(n-pyridyl)butane-1,3-diones (nPBD) (n = 2, 3, or 4) have been investigated by means of density functional theory (DFT) calculations. Energy differences for all possible nPBD cis-enol forms of isomers with respect to the most stable form of the correspondin...
متن کاملSpectroscopic, Docking and Molecular Dynamics Simulation Studies on the Interaction of Etofylline and Human Serum Albumin
The purpose of this study is to investigate the interaction of Etofylline as an established drug for asthma remedy, with the major transport protein in human blood circulation, the human serum albumin (HSA). In this respect, the fluorescence and circular dichroism (CD) spectroscopy techniques, along with the molecular docking and molecular dynamics simulation methods were employed. Analysis of ...
متن کامل