Related papers: An Fe-Si-Ni solidification model of the Earth's la…
We have performed a density functional study of fifteen different structural models of the Si(557)-Au surface reconstruction. Here we present a brief summary of the main structural trends obtained for the more favourable models, focusing…
More than a third of all exoplanets can be classified as super-Earths based on radius (1-2 $R_{\bigoplus}$) and mass (< 10 $M_{\bigoplus}$). Here we model mass-radius relations based on silicate mantle and iron core equations of state to…
The ordering of a multilayer consisting of DSPC bilayers on a silica sol substrate is studied within the model-independent approach to the reconstruction of profiles of the electron density from X-ray reflectometry data. It is found that…
Segregation, precipitation, and phase separation in Fe-Cr systems is investigated. Monte Carlo simulations using semiempirical interatomic potential, first-principles total energy calculations, and experimental spectroscopy are used. In…
Neutral nickel (Ni I) is abundant in the solar atmosphere and is one of the important elements that contribute to the emission and absorption of radiation in the spectral range between 1900 and 3900 A. Previously, the Solar Radiation…
Using low energy electron diffraction (LEED), Auger electron spectroscopy (AES), scanning tunnelling microscopy (STM) and high resolution photo-electron spectroscopy (HR-PES) techniques we have studied the annealing effect of one silicon…
Surfaces in i-Al68Pd23Mn9 as observed with STM and LEED experiments show atomic terraces in a Fibonacci spacing. We analyze them in a bulk tiling model due to Elser which incorporates many experimental data. The model has dodecahedral…
The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…
The electronic structure of the rare earth nitrides is studied systematically using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the rare…
Many exoplanets have been discovered with radii of 1-4 Earth radii, between that of Earth and Neptune. A number of these are known to have densities consistent with solid compositions, while others are "sub-Neptunes" likely to have…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
Carbon is an essential element for the existence and evolution of life on Earth. Its abundance in Earth's crust and mantle (the Bulk Silicate Earth, BSE) is surprisingly high given that carbon is strongly siderophile (metal-loving) at low…
Layer formation in a thermally destabilized fluid with stable density gradient has been observed in laboratory experiments and has been proposed as a mechanism for mixing molecular weight in late stages of stellar evolution in regions which…
Density-functional theory is used to study the geometric and electronic structure of cationic Si16^+ clusters with a Ti, V or Cr dopant atom. Through unbiased global geometry optimization based on the basin-hopping approach we confirm that…
To first order, the Earth as well as other rocky planets in the Solar System and rocky exoplanets orbiting other stars, are refractory pieces of the stellar nebula out of which they formed. To estimate the chemical composition of rocky…
This article summarizes recent work on the many-body (beyond density functional theory) electronic structure of layered rare-earth nickelates, both in the context of the materials themselves and in comparison to the high-temperature…
The compositions of stars and planets are connected, yet, the definition of "habitability" and the "habitable zone" only take into account the physical relationship between the star and planet. Planets, however, are made truly habitable by…
Several transiting super-Earths are expected to be discovered in the coming few years. While tools to model the interior structure of transiting planets exist, inferences about the composition are fraught with ambiguities. We present a…
Uranium is the most important heat producing element in the Earth. The presence of an appreciable amount of U in the core of Earth would have an important influence on geodynamics. In this study, the solubility of U in Fe-10wt% S and in…
The population of close-in super-Earths, with gas mass fractions of up to 10% represents a challenge for planet formation theory: how did they avoid runaway gas accretion and collapsing to hot Jupiters despite their core masses being in the…