Related papers: MgO Miscibility in Liquid Iron
We show that, at high densities, fully variational solutions of solid-like type can be obtained from a density functional formalism originally designed for liquid 4He. Motivated by this finding, we propose an extension of the method that…
(MgFe)O is a solid solution with ferrous iron undergoing the high to low spin state (HS-LS) crossover under high pressure. The exact state of the material in the region of the crossover is still a mystery, as domains with different spin…
Understanding planetary interiors is directly linked to our ability of simulating exotic quantum mechanical systems such as hydrogen (H) and hydrogen-helium (H-He) mixtures at high pressures and temperatures. Equations of State (EOSs)…
The pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…
Polycrystalline MgB2 samples with GaN additions were prepared by reaction of Mg, B, and GaN powders. The presence of Ga leads to a low melting eutectic phase which allowed liquid phase sintering and produces plate-like grains. For low-level…
Relevant information on the origins of the solar system and the early evolution of life itself can be derive from systematic and controlled exploration of amorphous water ice here on Earth. Therefore, over the last decades, a huge effort on…
The performance of advanced magnetic tunnel junctions build of ferromagnetic (FM) electrodes and MgO as insulating barrier depends decisively on the properties of the FM/insulator interface. Here, we investigate interface formation between…
We consider pairing in a three-component gas of degenerate fermions. In particular, we solve the finite temperature mean-field theory of an interacting gas for a system where both interaction strengths and fermion masses can be unequal. At…
We present a set of gas-phase Planck mean and Rosseland mean opacity tables applicable for simulations of star and planet formation, stellar evolution, disk modelling at various metallicities in hydrogen-rich environments. The tables are…
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…
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 +…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
Effects of miscibility in interacting two-component classical fluids are relevant in a broad range of daily applications. When considering quantum systems, two-component Bose-Einstein condensates provides a well controlled platform where…
We explore the geometrical structure of Liquid-gas (LG) mixed phase which is relevant to nuclear matter in the crust region of compact stars or supernovae. To get the equation of state (EOS) of the system, the Maxwell construction is found…
We address disequilibrum abundances of some simple molecules in the atmospheres of solar composition brown dwarfs and self-luminous extrasolar giant planets using a kinetics-based 1D atmospheric chemistry model. Our approach is to use the…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
The system MgxB2 has been investigated to investigate possible nonstoichiometry in MgB2. When synthesized at 850oC, MgB2 is a line compound with a possible Mg vacancy content of about 1%. Small changes in lattice constants as a function of…
The abundance of alpha-process elements such as magnesium and carbon relative to iron measured from the broad emission lines of QSOs can serve as a diagnostic of the star formation and chemical enrichment histories of their host galaxies.…
The electrochemical corrosion rate of Magnesium (Mg) and Mg alloys depends on the stability of the formed surface layer. Based on the Mg substrate, the oxide structure comprises a dense MgO/Mg(OH)2 mixture underneath a porous plate-like…
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…