Related papers: Oxygen in the Earth's core: a first principles stu…
Here it is shown how to find the interior structure of a variety of rock-and-iron planetary bodies by using the rock density and some aspects of the core density as known for the Earth and using a convection principle for the iron-rich…
Using evolutionary crystal structure prediction algorithm USPEX, we identify the compositions and crystal structures of stable compounds in the Fe-S system at pressures in the range 100-400 GPa. We find that at pressures of the Earth's…
The Earth's core consists of a solid ball with a radius of 1221 Km, surrounded by a liquid shell which extends up to 3480 Km from the centre of the planet, roughly half way towards the surface (the mean radius of the Earth is 6373 km). The…
The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic…
In order to test planetary accretion and differentiation scenarios, we integrated a multistage core-mantle differentiation model with N-body accretion simulations. Impacts between embryos and planetesimals result in magma ocean formation…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…
The structural, electronic, mechanical and thermal properties of Ir$_{1-x}$Rh$_{x}$ alloys were studied systematically using ab initio density functional theory at different concentrations (x = 0.00, 0.25, 0.50, 0.75, 1.00). A Special…
We present a new technique which allows the fully {\em ab initio} calculation of the chemical potential of a substitutional impurity in a high-temperature crystal, including harmonic and anharmonic lattice vibrations. The technique uses the…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…
Oxygen and other light elements comprise up to 5 wt% of the Earth's outer-core, and may significantly influence its physical properties and the operation of the geodynamo. Here we report in situ x-ray diffraction measurements of Fe, Fe +…
The determination of the fractional electron abundance, Xe, in protostellar cores relies on observations of molecules, such as DCO+, H13CO+ and CO, and on chemical models to interpret their abundance. Studies of protostellar cores have…
We employ state-of-the-art ab initio simulations within the dynamical mean-field theory to study three likely phases of iron (hexogonal close-packed, hcp, face centered cubic, fcc, and body centered cubic, bcc) at the Earth's core…
The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this letter. The oxygen adsorption and dissociation on pristine silicene surface are studied by use of first-principles in this…
Earth's magnetic field is generated by the liquid outer core and sensitively depends on the thermal conductivity of the core. The dominant component of the Earth's core is Fe and Ni. However, current estimates on FeNi mixtures have not been…
Electronic structure calculations were carried out on the compound GdBaCo$_2$O$_{5.5}$. The electronic structure variation with a change in the spin state of the Co$^{3+}$ ion in an octahedral environment has been studied. All the…
The Earth's inner core plays a vital role in the dynamics of our planet and is itself strongly exposed to dynamic processes as evidenced by a complex pattern of elastic structure. To gain deeper insight into the nature of these processes we…
To help provide insight into the remarkable catalytic behavior of the oxygen/silver system for heterogeneous oxidation reactions, purely sub-surface oxygen, and structures involving both on-surface and sub-surface oxygen, as well as…
The adsorption of oxygen on the Ag(001) is investigated by means of density functional techniques. Starting from a characterization of the clean silver surfaces oxygen adsorption in several modifications (molecularly, on-surface,…
In this paper we investigate by means of first-principles density functional theory calculations the (111) surface of the Ag-Cu alloy under varying conditions of pressure of the surrounding oxygen atmosphere and temperature. This alloy has…
The physical process creating layered structure in planetary rocky bodies is considered here to be multicomponent solidification. This is a unified alternative approach to the present interpretations where each layer is reasoned and matched…