Related papers: Oxygen in the Earth's core: a first principles stu…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
The energy to desorb atomic oxygen from an interstellar dust grain surface, $E_{\rm des}$, is an important controlling parameter in gas-grain models; its value impacts the temperature range over which oxygen resides on a dust grain.…
A comprehensive phase diagram of lowest-energy structures and compositions of the rutile TiO_2(110) surface in equilibrium with a surrounding gas phase at finite temperatures and pressures has been determined using density functional theory…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
Understanding the structure and dynamics of Earth's inner core is essential for constraining its composition, thermal evolution, and seismic properties. Silicon is a probable major component of Earth's core. Using first-principles molecular…
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 investigate molecular evolution from a molecular cloud core to a first hydrostatic core in three spatial dimensions. We perform a radiation hydrodynamic simulation in order to trace fluid parcels, in which molecular evolution is…
We assess the capability of recently developed foundational atomistic models (FAMs) to simulate iron alloys under the extreme pressures and temperatures of Earth's core. Static equations of state of hexagonal close-packed (hcp) and…
Using an artificial neural-network machine learning interatomic potential, we have performed molecular dynamics simulations to study the structure and dynamics of Fe90Si3O7 liquid close to the Earth's liquid core conditions. The simulation…
Understanding the structure and dynamics of liquids is pivotal for the study of larger spatiotemporal processes, especially in glass-forming materials at low temperatures. Density scaling, observed in many molecular systems through…
A first-principles approach is demonstrated to calculate the relationship between aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based…
Earth's water, intrinsic oxidation state, and metal core density are fundamental chemical features of our planet. Studies of exoplanets provide a useful context for elucidating the source of these chemical traits. Planet formation and…
The present work describes the equilibrium configuration of the ozone molecule studied using the Hartree-Fock (HF), Moller-Plesset second order (MP2), Configuration interaction (CI), and Density functional theory (DFT) calculations. With…
Large scale first-principles calculations based on density functional theory (DFT) employing two different methods (atomic orbitals and plane wave basis sets) were used to study the energetics, geometry, the electronic charge redistribution…
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 Earth acts as a gigantic heat engine driven by decay of radiogenic isotopes and slow cooling, which gives rise to plate tectonics, volcanoes, and mountain building. Another key product is the geomagnetic field, generated in the liquid…
Using density functional theory, we carried out systematic calculations for a series of ultrathin iron layers with thicknesses ranging from one atomic monolayer to eleven monolayers (up to about 1.5 nm). We considered three cases: (1) iron…
The crystallographic structure of iron under extreme conditions is a key benchmark for cutting-edge experimental and numerical methods. Moreover, it plays a crucial role in understanding planetary cores, as it significantly influences the…
An accurate pressure scale is a fundamental requirement to understand planetary interiors. Here, we establish a primary pressure scale extending to the multi-megabar pressures of the Earth's core, by combined measurement of the acoustic…
We systematically investigate the electronic structure, magnetic order, and valence states of $\alpha$-Pu$_{2}$O$_{3}$ (\emph{C}-type) by using first-principles calculations. $\alpha$-Pu$_{2}$O$_{3}$ can be constructed from PuO$_{2}$ by…