相关论文: Theoretical Model for the High-Pressure Melting Pr…

Using ab initio molecular dynamics simulations, we calculate the physical properties of MgO at conditions extending from the ones encountered in the Earth mantle up to the ones anticipated in giant planet interiors such as Jupiter. We pay…

Studies of the behaviour of solids at ultra-high pressures, those beyond 200 GPa, contribute to our fundamental understanding of materials properties and allow an insight into the processes happening at such extreme conditions relevant for…

First principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalised gradient corrections (GGA), and the projector augmented wave method, have been used to simulate solid and…

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 moon-forming impact and the subsequent evolution of the proto-Earth is strongly dependent on the properties of materials at the extreme conditions generated by this violent collision. We examine the high pressure behavior of MgO, one of…

Using first-principles only, we calculate the melting point of MgO, also called periclase or magnesia. The random phase approximation (RPA) is used to include the exact exchange as well as local and non-local many-body correlation terms, in…

The free energies of vacancy pair formation and migration in MgO were computed via molecular dynamics using free-energy integrations and a non-empirical ionic model with no adjustable parameters. The intrinsic diffusion constant for MgO was…

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…

Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure and chemically…

Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…

The first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL06 code has been applied to explore effect of pressure on the Compton profiles and…

We explore phase equilbria on the MgO-Fe join as a prototype of lithophile-core interaction in terrestrial planets. Our simulations, based on density functional theory, are based on a two-phase method: fluids of initially pure MgO and Fe…

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 accretion of a terrestrial body and differentiation of its silicate/oxide mantle from iron core provide abundant energy for heating its interior to temperatures much higher than the present day Earth. The consequences of differentiation…

The first non-empirical computation of lattice thermal conductivity has been performed for MgO using molecular dynamics (MD), a non-empirical ionic model (the Variationally Induced Breathing (VIB) model), and Green-Kubo theory. The…

The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…

We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…

Based on ab initio molecular dynamics simulations, we determined the melting curve of magnesium (Mg) up to ~460 GPa using the solid-liquid coexistence method. Between ~30 and 100 GPa, our melting curve is noticeably lower than those from…

Conventional molecular dynamics simulation has been used to determine melting temperature of highly compressed classical molecular hydrogen in a wide range of pressures and temperatures using non-empirical atom-atom potentials…

Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…