Related papers: Oxygen diffusion and reactivity at low temperature…
The ion conductivity of a solid-state ion conductor generally increases exponentially upon reduction in ion migration barrier. For prevalent cathode material LiCoO2, the room-temperature ion conductivity and migration barrier are…
Recent measurements carried out at comet 67P/C-G with the ${\it Rosetta}$ probe revealed that molecular oxygen, O$_2$, is the fourth most abundant molecule in comets. Models show that O$_2$ is likely of primordial nature, coming from the…
Nonstoichiometric perovskite-related oxides (such as ferrites and cobaltites, etc.) are characterized by fast oxygen transport at ambient temperatures, which relates to the microstructural texturing of these materials, consisting wholly of…
Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…
Naturally occurring ices lie on both interstellar dust grains and on celestial objects, such as those in the outer solar system. These ices are continu- ously subjected to irradiation by ions from the solar wind and/or cosmic rays, which…
We investigate the interaction effect between oxygen impurities in crystalline germanium on the basis of a quantum rotor model. The dipolar interaction of nearby oxygen impurities engenders non-trivial low-lying excitations, giving rise to…
We present a study the initial stages of ice growth on pristine and oxygen-functionalized highly oriented pyrolytic graphite (O-HOPG), combining low-temperature scanning tunneling microscopy (LT-STM) and machine-learning structural…
We present a computational study into the adsorption properties of CO$_2$ on amorphous and crystalline water surfaces under astrophysically relevant conditions. Water and carbon dioxide are two of the most dominant species in the icy…
The structure around oxygen atoms of four silicate liquids (silica, rhyolite, a model basalt and enstatite) is evaluated by ab initio molecular dynamics simulation. Thanks to the use of maximally localized Wannier orbitals to represent the…
In positive muon spin rotation and relaxation ($\mu^+$SR) spectroscopy, positive muons ($\mu^+$) implanted into solid oxides are conventionally treated as immobile spin-probes at interstitial sites below room temperature. This is because…
Long-timescale simulations of the diffusion of a H$_2$O admolecule on the (0001) basal plane of ice Ih were carried out over a temperature range of 100 to 200 K using the adaptive kinetic Monte Carlo method and TIP4P/2005f interaction…
Silicon films doped with Er and O were prepared by techniques of physical vapor deposition on crystalline silicon, ion beam mixing and oxygen incorporation through Ar+ and O2+ implantation, and thermal annealing. Processing steps were…
Molecular dynamics calculations of inelastic collisions of atomic oxygen with molecular nitrogen are known to show orders of magnitude discrepancies with experimental results in the range from room temperature to many thousands of degrees…
To design and discover new materials for next-generation energy materials such as solid-oxide fuel cells (SOFCs), a fundamental understanding of their ionic properties and behaviors is essential. The potential applicability of a material…
Interstellar complex organic molecules (iCOMs) can be loosely defined as chemical compounds with at least six atoms in which at least one is carbon. The observations of iCOMs in star-forming regions have shown that they contain an important…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
By simulating the dissociation of O2 molecules on the Be(0001) surface using the first-principles molecular dynamics approach, we propose a new atomistic model for the surface oxidation of sp metals. In our model, only the dissociation of…
We measure H$_2$ temperatures and column densities across the Orion BN/KL explosive outflow from a set of thirteen near-IR H$_2$ rovibrational emission lines observed with the TripleSpec spectrograph on Apache Point Observatory's 3.5-meter…
"Hot atoms", which are atoms in their excited states, transfer their energy to the surrounding atmosphere through collisions. This process of energy transfer is known as thermalization, and it plays a crucial role in various astrophysical…
Oxygen impurities in uranium nitride (UN) are reported to influence its swelling behavior under irradiation, yet the underlying mechanism remains unknown. In this work, we develop a first-principles model that quantifies the interaction of…