相关论文: Effect of Oxygen on Hydrogen Diffusivity in hcp-Zi…
We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from MD simulation rather than from…
Colloidal zinc oxide (ZnO) nanoparticles are frequently used in the field of organic photovoltaics for the realization of solution-producible, electron-selective interfacial layers. Despite of the widespread use, there is a lack of detailed…
An understanding of hydrogen diffusion on metal surfaces is important, not just for its role in heterogeneous catalysis and hydrogen fuel cell technology, but also because it provides model systems where tunneling can be studied under…
Understanding and predicting the dominant diffusion processes in Cr2O3 is essential to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated…
The present work is essentially focused on the study of optical and structural properties of hydrogenated amorphous silicon thin films (a-Si:H) prepared by radio-frequency cathodic sputtering. We examine separately the influence of hydrogen…
We study the influence of polarity on the binding and diffusion of single conjugated organic molecules on the inorganic (10-10) zinc oxide surface by means of all-atom molecular dynamics simulations at room temperature and above. In…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
Radiation flow through an inhomogeneous medium is critical in a wide range of physics and astronomy applications from transport across cloud layers on the earth to the propagation of supernova blast-waves producing UV and X-ray emission in…
In this letter, we report the effects of irradiating hydrogen-terminated diamond surfaces with protons. We study the electrical behavior of the two-dimensional hole gas that forms on the diamond surface as a result of hydrogen-termination.…
Zircaloy-4 is used extensively as nuclear fuel cladding materials and hydride embrittlement is a major failure mechanism. To explore the effect of {\delta}-hydride on plastic deformation and performance of Zircaloy-4, in situ high angular…
Understanding the deep atmospheric composition of Jupiter provides critical constraints on its formation and the chemical evolution of the solar nebula. In this study, we combine one-dimensional thermochemical kinetic-transport modeling…
We use ab initio density functional calculations to study hydrogen-induced disintegration of single- and multi-wall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded…
Titanium alloys can suffer from halide-associated stress corrosion cracking at elevated temperatures e.g., in jet engines, where chlorides and Ti-oxide promote the cracking of water vapour in the gas stream, depositing embrittling species…
The atomic structures of clean and hydrogen-adsorbed Pd(001) are investigated by low energy electron diffraction (LEED) I/V analysis. Clean Pd(001) shows little surface relaxation in sharp contrast to previous reports. Adsorbing 1 monolayer…
Wake-up effect is still an obstacle in the commercialization of hafnia-based ferroelectric thin films. In this work, we investigate the effect of defects, controlled by ozone dosage, on the field cycling behavior of the atomic layer…
The reduction of iron ore with carbon-carriers is one of the largest sources of greenhouse gas emissions in the industry, motivating global activities to replace the coke-based blast furnace reduction by hydrogen-based direct reduction…
We investigated the effect of dissolved hydrogen on the microstructure evolution of nanocrystalline silicon. Through molecular dynamics simulations we characterize the local and overall structural features of several hydrogenated samples by…
Hydrogen sensing is crucial in a wide variety of areas, such as industrial, environmental, energy and biomedical applications. However, engineering a practical, reliable, fast, sensitive and cost-effective hydrogen sensor, is a persistent…
In this work we report on photochromism in transparent thin film samples of oxygen-containing yttrium hydride. Exposure to visible and ultraviolet (UV) light at moderate intensity triggers a decrease in the optical transmission of visible…