Related papers: Assessing the stability fields of molecular and po…
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
Theoretical work has shed light on the phase behavior of idealized mixtures of many components with random interactions. But typical mixtures interact through particular physical features, leading to a structured, non-random interaction…
Helium is generally understood to be chemically inert and this is due to its extremely stable closed-shell electronic configuration, zero electron affinity and an unsurpassed ionization potential. It is not known to form thermodynamically…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
Molybdenum carbide (Mo2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals.…
The structural properties of Thallium (III) oxide (Tl2O3) have been studied both experimentally and theoretically under compression at room temperature. X-ray powder diffraction measurements up to 37.7 GPa have been complemented with ab…
A 3D steady state stellar dynamical model for the Galactic bar is constructed with 485 orbit building blocks using an extension of Schwarzschild technique. The weights of the orbits are assigned using non-negative least square method. The…
A computational search for stable structures among both $\alpha$ and $\beta$ phases of ternary ATB4 borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been performed. We found that $\alpha$-ATB4 compounds…
(Abridged) We have numerically explored the stable planetary geometry for the multiple systems involved in a 2:1 mean motion resonance, and herein we mainly concentrate on the study of the HD 82943 system by employing two sets of the…
Carbon disulfide, CS$_2$, is an archetypal double-bonded molecular system belonging to the rich class of group IV-group VI, AB$_2$ compounds. It is widely and since long time believed that upon compression at several GPa a polymeric chain…
We report the formations of fcc and distorted hcp iron-helium compounds with x in FeHex up to 0.13 and 0.48, respectively, based on experiments at 5-54 GPa and ~1000-2820 K. Upon releasing pressure under room temperature, these fcc and…
This paper is concerned with a kinetic model of a Vlasov-Fokker-Planck system used to describe the evolution of two species of particles interacting through a potential and a thermal reservoir at given temperature. We prove that at low…
We have discovered a new compound of the composition ScPd2Al3 crystallizing in unknown structure type. Moreover, ScPd2Al3 reveals polymorphism. We have found an orthorhombic crystal structure at room temperature and a high temperature cubic…
We present theoretical study of relative stability as well as of the magnetic and electronic properties of AgF2 and CuF2, in two related structural forms: orthorhombic (ambient pressure form of AgF2) and monoclinic (ambient pressure form of…
The questions of how strong magnetic fields can be stored in rotating stellar radiative zones without being subjected to pinch-type instabilities and how much radial mixing is produced if the fields are unstable are addressed. Linear…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
Inspired by the issue of stability of molecular structures, we investigate the strict minimality of point sets with respect to configurational energies featuring two- and three-body contributions. Our main focus is on characterizing those…
We prove the stability under lamination of a set of real, symmetric 3$\times$3 matrices that can be viewed as a subset of the effective conductivities of a polycrystal. Constructed in a companion paper, such set in combination with several…
The inner regions of the most massive compact stellar objects might be occupied by a phase of quarks. Since the observations of the massive pulsars PSR J1614-2230 and of PSR J0348+0432 with about two solar masses, the equations of state…
In this study, we use our recently prepared graphene oxide (GO) with an almost intact {\sigma}-framework of C-atoms (ai-GO) to probe the thermal stability of the carbon framework for the first time. Ai-GO exhibits few defects only by…