相关论文: Effect of Oxygen on Hydrogen Diffusivity in hcp-Zi…
Ion hydrations are ubiquitous in natural and fundamental processes. A quantitative analysis of a novel CO2 sorbent driven by ion hydrations was presented by molecular dynamics (MD). We explored the humidity effect on the diffusion and…
Plasticity in zirconium alloys is mainly controlled by the interaction of 1/3 1210 screw dislocations with oxygen atoms in interstitial octahedral sites of the hexagonal close-packed lattice. This process is studied here using ab initio…
Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…
We use powder x-ray diffraction to study the effect of pressure on the crystal structure of the honeycomb rhodate Li$_2$RhO$_3$. We observe low-pressure ($P$$<$$P_{c1}$ = 6.5 GPa) and high-pressure ($P$$>$$P_{c2}$ = 14 GPa) regions…
Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Although many previous studies investigated the mechanism of…
Understanding defect effect on carrier dynamics is essential for both fundamental physics and potential applications of transition metal dichalcogenides. Here, the phenomenon of oxygen impurities trapping photo-excited carriers has been…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
We investigate the influence of microstructural traps on hydrogen diffusion and embrittlement in the presence of cyclic loads. A mechanistic, multi-trap model for hydrogen transport is developed, implemented into a finite element framework,…
We have investigated the effect of Zn substitution on the hole content, p, and the oxygen deficiency, d, for a series of high-quality crystalline c-axis oriented thin films and polycrystalline Y1-xCaxBa2(Cu1-yZny)3O7-delta compounds over a…
Zirconium hydride is an important material for storage of hydrogen isotopes. Here we report the structural, electronic, vibrational and thermodynamic properties of ZrH2, ZrD2 and ZrT2 using density functional theory (DFT). The structural…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
Diffusion of atomic and molecular hydrogen in the interstitial space between graphite sheets has been studied by molecular dynamics simulations. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…
We demonstrate the feasibility of using optical transmission to determine concentration-dependent hydrogen diffusion coefficients and activation energies of thin metallic glass films over a wide range of temperatures and concentrations. The…
In this letter, we study enhanced-retarded diffusion of oxygen in doped silicon by means of first principle calculations. We found that the migration of oxygen dimers can not be significantly affected by strain, doping type or rate. We…
The United States Department of Energy (DOE) has set ambitious targets for hydrogen storage materials for onboard light-duty cars which are to be achieved by 2027. One of the major problems in solid hydrogen storage materials is the…
How impurity atoms move through a crystal is a fundamental and recurrent question in materials. The previous understanding of oxygen diffusion in titanium relied on interstitial lattice sites that were recently found to be unstable, making…
We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…
In this article we investigate through molecular dynamics simulations the diffusion behavior of the TIP4P/2005 water when confined in pristine and deformed carbon nanotubes (armchair and zigzag). To analyze different diffusive mechanisms,…