Related papers: MgO Miscibility in Liquid Iron
Using a combination of density functional theory calculations and statistical mechanics, we show that a wide range of intermediate compositions of ceria - zirconia solid solutions are thermodynamically metastable with respect to phase…
Many planets in the solar system and across the galaxy have hydrogen-rich atmospheres overlying more heavy element-rich interiors with which they interact for billions of years. Atmosphere-interior interactions are thus crucial to…
Interfaces and low dimensionality are sources of strong modifications of electronic, structural, and magnetic properties of materials. FeRh alloys are an excellent example because of the first-order phase transition taking place at…
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…
Many natural and technical processes deal with the turbulent mixing and heat transfer in the jet of mutually immiscible liquids, which represent an important class of the modern multiphase systems dynamics. The differential equations for…
The electronic structure and total energy were calculated for ordered and disordered MgO-CaO solid solutions within the multiple scattering theory in real space and the local density approximation. Based on the dependence of the total…
We studied the temperature and magnetic field dependence of vortex dissipation and critical current in the mixed-state of unconventional superconducting alloys Ba(Fe$_{1-x}$Co$_x$)$_2$As$_2$ ($0.044 \leq x \leq 0.100$) through…
Quantum Monte Carlo simulations at zero temperature of a $^3$He monolayer adsorbed on graphite, either clean or preplated with $^4$He, unexpectedly point to a gas-liquid phase transition at a very low areal density of the order of…
Melting of MgO was studied using a multicanonical ensemble method combined with a first-principles calculation. This approach has been successively performed by using a rather simple functional form for a model inter-atomic potential that…
The stability of possible termination structures for the (010) surface of forsterite, $ Mg_2SiO_4 $, is studied using a density functional theory (DFT) based thermodynamic approach. The DFT calculations are used to estimate the surface…
The structural phase transitions and the fundamental band gaps of Mg(x)Zn(1-x)O alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical…
We have investigated the partitioning of U between silicate melt and Fe liquid at pressures of 3.0 to14.5 GPa and temperatures of 1660 to 2500 oC. The solubility of U in liquid Fe is in the range of 0.6 to 800 ppm and increases with…
We report the results of ab initio molecular dynamics simulations of liquid Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at…
Earth's interior consists primarily of an insulating rocky mantle and a metallic iron-dominant core. Recent work has shown that mountain-scale structures at the core-mantle boundary may be highly enriched in FeO reported to exhibit high…
The temperature dependence of the liquid-drop fission barrier is considered, the critical temperature for the liquid-gas phase transition in nuclear matter being a parameter. Experimental and calculated data on the fission probability are…
A more fine-tuned method for probing planet-forming regions, such as protoplanetary discs, could be rovibrational molecular spectroscopy observation of particular premineral molecules instead of more common but ultimately less related…
The knowledge of chemical and magnetic conditions at the Co40Fe40B20 / MgO interface is important to interpret the strong annealing temperature dependence of tunnel magnetoresistance of Co-Fe-B / MgO / Co-Fe-B magnetic tunnel junctions,…
A phase diagram of argon based upon percolation transition loci determined from literature experimental density-pressure isotherms, and simulation values using a Lennard-Jones model shows three fluid phases. The liquid phase spans all…
The self-interaction corrected local spin density (SIC-LSD) formalism and the standard GGA treatment of the exchange-correlation energy have been applied to study the collapse of the magnetic moment of Fe impurities in MgO. The system…
We investigate the consequences of non-ideal mixing between silicate, iron metal, and hydrogen for the structures of the cores of sub-Neptunes with implications for super-Earths, warm Neptunes, and ice giants. A method of extrapolating what…