Related papers: Understanding Carbon Contamination in Proton Condu…
This study employed hybrid Monte Carlo Molecular Dynamics simulations to investigate the short-range ordering behavior of Ni-based superalloys doped with boron or carbon. The simulations revealed that both boron and carbon dissociated from…
The segregation and ordering behavior of light interstitials (B, C, and N) in Cr30-Ni is examined, as these elements are critical for grain boundary stability and high-temperature mechanical performance in Ni-based superalloys. Using Monte…
Ab initio random structure searching (AIRSS) and density functional theory methods are used to predict structures of calcium and magnesium carbonate (CaCO$_3$ and MgCO$_3$) at high pressures. We find a previously unknown CaCO$_3$ structure…
Carbon-carbon supercapacitors are high power electrochemical energy storage systems which store energy through reversible ion adsorption at the electrode-electrolyte interface. Due to the complex structure of the porous carbons used as…
New highly oxygen-active materials may enhance many energy-related technologies by enabling efficient oxygen-ion transport at lower temperatures, e.g., below 400 Celsius. Interstitial oxygen conductors have the potential to realize such…
Superconducting cuprates and pnictides composed of CuO2 or AsFe planes respectively with intercalated insulating layers, are at the crossroads of three families of crystalline solids: metals, doped Mott insulators, and ferroelectrics. In…
CO and CO$_2$ are the two dominant carbon-bearing molecules in comae and have major roles in driving activity. Their relative abundances also provide strong observational constraints to models of solar system formation and evolution but…
The crystal structure of the superconductor MgCxNi3 is reported as a function of carbon concentration determined by powder neutron diffraction. The single-phase perovskite structure was found in only a narrow range of carbon content, 0.88 <…
Supercapacitors have recently gained popularity as possible energy storage systems due to their high cycling ability and increased power density. However, one of the major drawbacks of supercapacitors is that they have a low energy density,…
We have performed quantum chemical computational studies to determine carbon dioxide affinity to carbon compounds and minerals, which could be present in shales. These studies shed light on the microscopic mechanisms of the possible carbon…
Calcite has the ability to host large amounts of intracrystalline inclusions, a phenomenon that is known to be the case in biominerals and has been demonstrated in bio-inspired synthetic systems. In this study, we focused on barium as the…
The oxygen dissociation and the oxidized structure on the pristine C3N monolayer in exposure to air are the inevitably critical issues for the C3N engineering and surface functionalization yet have not been revealed in detail. Using the…
Carbonate precipitation in oceans is essential for the carbonate-silicate cycle (inorganic carbon cycle) to maintain temperate climates. By considering the thermodynamics of carbonate chemistry, we demonstrate that the ocean pH decreases by…
SrTiO$_{3}$ undergoes a cubic-to-tetragonal phase transition at 105K. This antiferrodistortive transition is believed to be in competition with incipient ferroelectricity. Substituting strontium by isovalent calcium induces a ferroelectric…
Theoretical models predict the condensation of silicon carbide around host stars with C/O ratios higher than 0.65 (cf. C/O$_{\mathrm{Sun}}$ = 0.54), in addition to its observations in meteorites, interstellar medium and protoplanetary…
Oxygen and other light elements comprise up to 5 wt% of the Earth's outer-core, and may significantly influence its physical properties and the operation of the geodynamo. Here we report in situ x-ray diffraction measurements of Fe, Fe +…
It has been widely accepted that the introduction of titanium carbides into titanium-based alloys can significantly enhance the oxidation resistance due to their superior physicochemical stability at elevated temperatures. The present study…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Earth and other rocky bodies in the inner Solar System are significantly depleted in carbon compared to the Sun and interstellar medium (ISM) dust. Observations indicate that over half of carbon in the ISM and comets is in refractory forms,…
The detection of CO2 on the Jovian satellite Europa by Galileo NIMS and recent mapping of the leading side by JWST has revealed that it is most concentrated in geologically young terrains, and its v3 asymmetric stretch appears as a spectral…