Related papers: Novel high-pressure calcium carbonates
By using evolutionary algorithm USPEX, we have predicted a number of stable zirconium carbides. In addition to the well-known rocksalt-type stoichiometric ZrC (Fm-3m), present prediction also identifies five stable substoichiometric…
The cubic antifluorite structure comprises a face-centered cubic sublattice of anions with cations on the tetrahedral sites. The voids in the antifluorite structure that are crucial for superionicity in Li2O might also act as atomic traps.…
The spontaneous genesis of hydrocarbons which comprise natural petroleum have been analyzed by chemical thermodynamic stability theory. The constraints imposed upon chemical evolution by the second law of thermodynamics are briefly…
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…
Pursuit of superconductivity in light-element systems at ambient pressure is of great experimental and theoretical interest. In this work, we combine a machine learning (ML) method with first-principles calculations to efficiently search…
Hydrogen is playing a crucial role in the green energy transition. Yet, its tendency to react with and diffuse into surrounding materials poses a challenge. Therefore, it is critical to develop coatings that protect hydrogen-sensitive…
Coherent topologically close-packed nanoplates in magnesium alloys can effectively improve strength and creep resistance.However, the formation mechanisms of several metastable TCP nanoplates remain unclear, and the traditional…
The ability of Earths mantle to conduct heat by radiation is determined by optical properties of mantle phases. Optical properties of mantle minerals at high pressure are accessible through diamond anvil cell experiments, but because of the…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
Recent observations indicate potentially carbon-rich exoplanet atmospheres. Spectral fitting methods for brown dwarfs and exoplanets have invoked the C/O ratio as additional parameter but carbon-rich cloud formation modeling is a challenge…
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…
3D titanium carbonitrides TiCxNy possess excellent physical, chemical, and mechanical properties, attractive for various industrial applications. Most recently, the uncommon nano-sized layers of 2D-like titanium carbonitrides were…
Carbon dioxide (CO2) is a key chemical species that is found in a wide range of planetary atmospheres. In the context of exoplanets, CO2 is an indicator of the metal enrichment (i.e., elements heavier than helium, also called…
Following an approach initially outlined by McKee & Holliman, we investigate the structure and stability of dense, starless molecular cloud cores. We model those as spherical clouds in hydrostatic equilibrium and supported against gravity…
Cementite Fe3C is studied with first-principles calculations. Two possible positions of carbon atoms in the iron sublattice are considered: with prismatic or octahedral environment. Mossbauer spectra (MS) with parameters calculated for both…
The stability of atomic intercalated carbon $K_{4}$ crystals, XC$_{2}$ (X=H, Li, Be, B, C, N, O, F, Na, Mg, Al, Si, P, S, Cl, K, Ca, Ga, Ge, As, Se, Br, Rb or Sr) is evaluated by geometry optimization and frozen phonon analysis based on…
Metal carbides have attracted a great deal of attention due to their diverse geometric motifs, remarkable physicochemical properties, and widespread practical applications. However, there is still a lack of systematic understanding…
Chemical equilibrium considerations suggest that, assuming solar elemental abundances, carbon on HD 209458b is sequestered primarily as carbon monoxide (CO) and methane (CH4). The relative mole fractions of CO(g) and CH4(g) in chemical…
Evolution of grain mantles in various interstellar environment is studied. We concentrate mainly on water, methanol, carbon di-oxide, which constitute nearly 90% of the grain mantle. We investigate how the production rates of these…
Note this is a rather coarse version of our manuscript since uploading tex files are necessary (we are not willing to upload all tex files). The existence of BiXenes, a new family of 2D monolayers is here predicted. Theoretically, BiXenes…