Related papers: MgO Miscibility in Liquid Iron

Terrestrial exoplanets are of great interest for being simultaneously similar to and different from Earth. Their compositions are likely comparable to those of solar-terrestrial objects, but their internal pressures and temperatures can…

The miscibility of two interacting quantum systems is an important testing ground for the understanding of complex quantum systems. Two-component Bose-Einstein condensates enable the investigation of this scenario in a particularly well…

We present globally inverted pressure-temperature (P-T) phase diagrams up to 5,000 GPa for four fundamental planetary materials, Fe, MgO, SiO2, and MgSiO3, derived from logistic regression and supervised learning, together with an…

The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…

A comprehensive study of Ge1-xMnxCo2O4 (GMCO) system was conducted using neutron powder diffraction (NPD), x-ray diffraction (XRD), Scanning electron microscopy, magnetometry, and heat capacity measurements. Comparative analysis with…

The melting curve for MgO was obtained using molecular dynamics and a non-empirical, many-body potential. We also studied premelting effects by computing the dynamical structure factor in the crystal on approach to melting. The melting…

Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The…

We report an experimental study of the phase diagrams of periclase (MgO), enstatite (MgSiO3) and forsterite (Mg2SiO4) at high pressures. We investigated with laser driven decaying shocks the pressure/temperature curves of MgO, MgSiO3 and…

The Fe pressure-temperature phase diagram and its melting line have a wide range of applications, including providing constraints for iron-core planetary models. We propose an equation of state (EOS) model based on the interstitial theory…

Gas giants are believed to form by the accretion of hydrogen-helium gas around an initial protocore of rock and ice. The question of whether the rocky parts of the core dissolve into the fluid H-He layers following formation has significant…

We compute the phase separation of the immiscible liquid alloy Fe-Cu-Ni. Our computational approach uses a virtual semigrand canonical Widom approach to determine differences in excess chemical potentials between different species. Using an…

High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…

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…

Improving reactivity on an insulating surface is crucial due to their important applications in surface catalytic reactions. In this work, we carried out first-principles calculations to investigate the adsorption of O2 on a single-layer…

We have investigated Mg intercalation into orthorhombic V$_2$O$_5$, one of only three cathodes known to reversibly intercalate Mg ions. By calculating the ground state Mg$_x$V$_2$O$_5$ configurations and by developing a cluster expansion…

We report on the thermal and electrical conductivities of two liquid silicon-oxygen-iron mixtures (Fe$_{0.82}$Si$_{0.10}$O$_{0.08}$ and Fe$_{0.79}$Si$_{0.08}$O$_{0.13}$), representative of the composition of the Earth's outer core at the…

By means of DFT-based first-principles calculations, we examine two polymorphs of the newly synthesized 1111-like MgFeSeO as possible new superconducting systems. We have found that the polymorph with blocks [MgO], where Mg atoms are placed…

We report lattice thermal conductivities of MgO and MgSiO3 in the perovskite and post-perovskite structures at conditions of the Earth's lower mantle, obtained from equilibrium molecular dynamics simulations. Using an advanced ionic…

We report a molecular dynamics study of transport coefficients and infinite frequency shear mod- ulus of liquid iron at high temperatures and high pressures. We observe a simultaneous rise of both shear viscosity and diffusion coefficient…

Magnesium (Mg) and its alloys have a great potential as structural materials due to their beneficial combination of high strength to weight ratio, high thermal conductivity and good machinability. However, few literatures about Mg coatings…