相关论文: New model of chromite and magnesiochromite solubil…
The formation of solid calcium carbonate (CaCO3) from aqueous solutions or slurries containing calcium and carbon dioxide (CO2) is a complex process of considerable importance in the ecological, geochemical and biological areas. Moreover,…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
The gigantic decrease of resistance by an applied magnetic field, which is often referred to as colossal magnetoresistance (CMR), has been an attracting phenomenon in strongly correlated electron systems. The discovery of CMR in manganese…
Among the elements exhibiting non-mass dependent isotopic variations in meteorites, chromium (Cr) has been central in arguing for an isotopic homogeneity between the Earth and the Moon. However, the 54Cr isotope composition of the Moon…
Biotite crystals are phyllosilicate trioctahedral micas with the general chemical formula K(Mg,Fe)3AlSi3O10(OH)2 that form a solid-solution series with iron-poor phlogopite and iron-rich annite endmembers. With a wide band gap energy and a…
We present a microscopic model for nanoparticles, of the maghemite ($\gamma $% -Fe$_{2}$O$_{3}$) type, and perform classical Monte Carlo simulations of their magnetic properties. On account of M\"{o}ssbauer spectroscopy and high-field…
The iron-chromium alloy and its derivatives are widely used for their remarkable resistance to corrosion, which only occurs in a narrow concentration range around 9 to 13 atomic percent chromium. Although known to be due to chromium…
Silver chromate ($\mathrm{Ag_{2}CrO_{4}}$) has attracted considerable attention in recent years due to its promising photocatalytic performance, which strongly depends on the crystallographic orientation of its exposed surfaces. A detailed…
CrAs was firstly observed possessing the bulk superconductivity (Tc~2 K) under high pressure (0.8 GPa) in the very recent work (Wei Wu, et al. Nature Communications 5, 5508 (2014)). To explore the correlation between the structure and the…
We introduce a fast and versatile computer code, GGchem, to determine the chemical composition of gases in thermo-chemical equilibrium down to 100 K, with or without equilibrium condensation. We review the data for molecular equilibrium…
We present a theoretical investigation, based on ab initio calculations and the quasi-harmonic approximation, on the stability properties of magnesium (MgCO$_3$) and calcium (CaCO$_3$) carbonates at high temperatures and pressures. The…
The most abundant matrix minerals in chondritic meteorites, hydrated phyllosilicates and ferrous olivine crystals, formed predominantly in asteroids during fluid-assisted metamorphism. We infer that they formed from minerals present in…
Carbon mineralization in basaltic rocks may offer rapid, permanent \ce{CO2} storage, yet fundamental controls on reactive transport and precipitation patterns remain poorly understood. This study integrates flow-through experiments at…
Magnetic properties of polycrystalline Sm0.1Ca0.84Sr0.06MnO3 in pristine and metastable states have been investigated in wide range of temperatures and magnetic fields. It was found that below Curie temperature TC = 105 K the pristine state…
The hydrothermal carbonation of calcium hydroxide (Ca(OH)2) at high pressure of CO2 (initial PCO2 1/4 55 bar) and moderate to high temperature (30 and 90 1C) was used to synthesize fine particles of calcite. This method allows a high…
We utilize a chemical equilibrium code in order to study the condensation process which occurs in protoplanetary discs during the formation of the first solids. The model specifically focuses on the thermodynamic behaviour on the solid…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
Transition metal telluride compositions are explored extensively for their unique magnetic behavior. Since chromium telluride (Cr2Te3) exhibits a near-room-temperature phase transition, the material can be effectively used in applications…
Owing to their exceptional chemical and electronic tunability, metal-organic frameworks can be designed to develop magnetic ground states making a range of applications feasible, from magnetic gas separation to the implementation of…
A correct description and quantification of the geochemical behaviour of REE+Y (rare earth elements and Y) and HFSE (high field strength elements) is a key requirement for modelling petrological and volcanological aspects of magma dynamics.…