相关论文: Stable magnesium peroxide at high pressure

The family of binary compounds composed of magnesium and silicon is rather rich. In addition to the well-known magnesium silicide Mg$_2$Si, other compounds, including MgSi$_2$, Mg$_4$Si$_7$, Mg$_5$Si$_6$, MgSi, and Mg$_9$Si$_5$, have also…

Calcium and magnesium carbonates are believed to be the host compounds for most of the oxidized carbon in the Earth's mantle. Here, using evolutionary crystal structure prediction method USPEX, we systematically explore the MgO-CO2 and…

Evolutionary structure searches are used to predict stable phases with unique stoichiometries in the hydrogen-rich region of the magnesium/hydrogen phase diagram under pressure. MgH$_4$, MgH$_{12}$ and MgH$_{16}$ are found to be…

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…

Nitrogen oxides are textbook class of molecular compounds, with extensive industrial applications. Nitrogen and oxygen are also among the most abundant elements in the universe. We explore the N-O system at 0 K and up to 500 GPa though ab…

The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…

The ordered structure of MgO-ZnO alloy system is a versatile tunable optical material promising for diverse optoelectronic applications. However, isovalent and isostructural alloy compositions of MgO-ZnO are generally unstable at ambient…

Under high pressure, krypton, one of the most inert elements is predicted to become sufficiently reactive to form a new class of krypton compounds; krypton oxides. Using modern ab-initio evolutionary algorithms in combination with Density…

Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first principles theoretical structure predictions to investigate mixed N2 and H2 up to 55 GPa. We found the formation of oligomeric NxH (x>1)…

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…

A magma ocean (MO) is thought to be a ubiquitous stage in the early evolution of rocky planets and exoplanets. During the lifetime of the MO, exchanges between the interior and exterior envelopes of the planet are very efficient. In…

Many sub-Neptune exoplanets have been believed to be composed of a thick hydrogen-dominated atmosphere and a high-temperature heavier-element-dominant core. From an assumption that there is no chemical reaction between hydrogen and…

Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg…

(Mg, Fe)SiO$_3$ post-perovskite is the highest pressure silicate mineral phase in the Earth's interior. The extreme pressure and temperature conditions inside large extrasolar planets will likely lead to phase transitions beyond pPv. In…

Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…

Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-state crystal structures of water, hydrogen, and hydrogen-oxygen…

Manganese, in the a-Mn structure, has been studied using synchrotron powder x-ray diffraction in a diamond anvil cell up to 220 GPa at room temperature combined with density functional calculations (DFT). The experiment reveals an extended…

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…

Deep elemental composition is a challenging measurement to achieve in the giant planets of the solar system. Yet, knowledge of the deep composition offers important insights in the internal structure of these planets, their evolutionary…

Results of X-ray diffraction experiments on solid oxygen at low temperature and at pressures up to 10 GPa are presented.A careful sample preparation and annealing around 240 K allowed to obtain very good diffraction patterns in the…