Related papers: MgO Miscibility in Liquid Iron
The Mg-Si-O system is the major Earth and rocky planet-forming system. Here, through quantum variable-composition evolutionary structure explorations, we have discovered several unexpected stable binary and ternary compounds in the Mg-Si-O…
The location of the hydrogen-helium (H/He) immiscibility boundary controls whether and where helium rain occurs in giant planets, yet it remains uncertain because high-pressure experiments are challenging and ab initio simulations are…
While several studies confirmed that machine-learned potentials (MLPs) can provide accurate free energies for determining phase stabilities, the abilities of MLPs for efficiently constructing a full phase diagram of multi-component systems…
Pair potentials that are bounded at the origin provide an accurate description of the effective interaction for many systems of dissolved soft macromolecules (e.g., flexible dendrimers). Using numerical free-energy calculations, we…
Transition metals implanted in single crystal MgO can precipitate out at grain boundaries or remain embedded in bulk. Using first-principles calculations based on density functional theory we have calculated the thermodynamic stability and…
The MgB2 superconductor synthesized in a flowing argon atmosphere using nanometer magnesium powder as the raw materials, denoted as Nano-MgB2, has been studied by the technique of in-situ high temperature resistance measurement (HT-RT…
The isothermal spatio-temporal evolution of an interface between binary fluids, with temperature sensitive miscibility gap, subjected to shear flow is investigated using direct numerical simulations. The thermophysical properties and the…
A possible mechanism for the resistive switching observed experimentally in Fe/MgO/V/Fe junctions is presented. Ab initio total energy calculations within the local density approximation and pseudopotential theory shows that by moving the…
The properties of hydrogen-helium mixtures at Mbar pressures and intermediate temperatures (4000 to 10000 K) are calculated with first-principles molecular dynamics simulations. We determine the equation of state as a function of density,…
The most energetically favourable accommodation processes for common impurities and alloying elements in Be metal and Be-Fe-Al intermetallics were investigated using atomic scale simulations. Fe additions, combined with suitable heat…
The compounds BaMn2As2 and BaFe2As2 both crystallize in the body-centered-tetragonal ThCr2Si2-type (122-type) structure at room temperature but exhibit quite different unit cell volumes and very different magnetic and electronic transport…
A phase-field model is developed to simulate the corrosion of Mg alloys in body fluids. The model incorporates both Mg dissolution and the transport of Mg ions in solution, naturally predicting the transition from activation-controlled to…
Computer simulations of contact melting and associated interfacial phenomena in binary eutectic systems were performed on the basis of the standard phase-field model with miscibility gap in solid state. It is shown that the model predicts…
FeO is a crucial phase of the Earth's core, and its thermodynamic properties are essential to developing more accurate core models. It is also a notorious correlated insulator in the NaCl-type (B1) phase at ambient conditions. It undergoes…
By applying auxiliary-field quantum Monte Carlo, we calculate the equation of state (EOS) and B1-B2 phase transition of magnesium oxide (MgO) up to 1 TPa. The results agree with available experimental data at low pressures and are used to…
We have carried out extensive equilibrium molecular dynamics (MD) simulations to study the structure and the interfacial properties in the liquid-vapor (LV) phase coexistence of partially miscible binary Lennard-Jones (LJ) mixtures. By…
The equilibrium phase diagram of a 1:1 symmetrical mixture composed of oppositely charged colloids is calculated using Monte Carlo simulations. We model the system by the DLVO effective interaction potential. The phase diagram is similar to…
Phase diagrams of fully ionized binary ionic mixtures are considered within the framework of the linear mixing formalism taking into account recent advances in understanding quantum one-component plasma thermodynamics. We have followed a…
Integral equation theory calculations within the mean spherical approximation (MSA) and grand canonical Monte Carlo (MC) simulations are employed to study the phase behaviour of a symmetrical binary fluid mixture in the presence of a field…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…