相关论文: Shock Response and Phase Transitions of MgO at Pla…

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…

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…

MgO is an abundant mineral in the rocky mantle of terrestrial planets, but its melting behaviors remain enigmatic. Here we introduce a simple theoretical model to investigate the B1-liquid transition of MgO up to 370 GPa. Vibrational free…

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…

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…

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…

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…

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…

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…

We combine density functional theory (DFT) with molecular dynamics simulations based on an accurate atomistic force field to calculate the pressure derivative of the melting temperature of magnesium oxide at ambient pressure - a quantity…

The highest pressure form of the major Earth-forming mantle silicate is MgSiO3 post-perovskite (PPv). Understanding the fate of PPv at TPa pressures is the first step for understanding the mineralogy of super-Earths-type exoplanets,…

The Earth's Moon is thought to have formed by an impact between the Earth and an impactor around 4.5 billion years ago. This impact could have been so energetic that it could have mixed and homogenized the Earth's mantle. However, this view…

Using ab initio evolutionary simulations, we explore all the possible stoichiometries for Mg-O system at pressures up to 850 GPa. In addition to MgO, our calculations find that two extraordinary compounds MgO2 and Mg3O2 become…

Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…

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 Moon is believed to have formed in the aftermath of a giant impact between a planetary mass body and the proto-Earth. In a typical giant impact scenario, a disk of vapor, liquid, and solid debris forms around the proto-Earth and--after…

Iron-bearing oxides undergo a series of pressure-induced electronic, spin and structural transitions that can cause seismic anomalies and dynamic instabilities in Earth's mantle and outer core. We employ x-ray diffraction and x-ray emission…

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…

We report a detail theoretical study of the electronic structure and phase stability of transition metal oxides MnO, FeO, CoO, and NiO in their paramagnetic cubic B1 structure by employing dynamical mean-field theory of correlated electrons…

Germanates are often used as structural analogs of planetary silicates. We have explored the high-pressure phase relations in Mg$_2$GeO$_4$ using diamond anvil cell experiments combined with synchrotron x-ray diffraction and computations…