相关论文: One-for-multiple substitution in solid solutions
In this paper, the structural, electronic and magnetic properties of Zinc-blende Ga1-xVxSb compounds, with x from dilute doping situation to extreme doping limiting, were systematically investigated by first-principles calculations. V atoms…
The alloying effect on the lattice parameters, isostructural mixing enthalpies and ductility of the ternary nitride systems Cr1-xTMxN (TM=Sc, Y; Ti, Zr, Hf; V, Nb, Ta; Mo, W) in the cubic B1 structure has been investigated using…
Big-bang nucleosynthesis (BBN) theory, together with the precise WMAP cosmic baryon density, makes tight predictions for the abundances of the lightest elements. Deuterium and 4He measurements agree well with expectations, but 7Li…
The fragile light elements lithium, beryllium, and boron are easily destroyed in stellar interiors, and are thus superb probes of physical processes occuring in the outer stellar layers. The light elements are also excellent tracers of the…
(Ba,Ca)TiO$_3$ and Ba(Ti,Zr)O$_3$ solid solutions are the building blocks of lead-free piezoelectric materials that attract a renewed interest. We investigate the properties of these systems by means of first-principles calculations, with a…
This work presents a simple model for describing the interstitials behavior in solid solutions enlarging the current random interstitial atoms paradigm. A general and parameter-free analytical expression to compute the configurational…
To understand the mechanisms by which Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, a combination of experimental (atom probe tomography, x-ray diffraction and thermoelectric power measurements) and modelling…
The effect of substituting iron and zinc for cobalt in CaBaCo$_4$O$_7$ has been investigated using neutron diffraction and x-ray absorption spectroscopy. The orthorhombic distortion present in the parent compound CaBaCo$_4$O$_7$ decreases…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
We describe the design of a single beam, multiple species atom source in which the flux of any component can be separately adjusted. Using this design we have developed a 23Na-6Li atom source for ultracold atom experiments. The fluxes of…
The fragile light elements lithium, beryllium, and boron are easily destroyed in stellar interiors, and are thus superb probes of physical processes occuring in the outer stellar layers. The light elements are also excellent tracers of the…
We have observed high-dispersion echelle spectra of main-sequence stars in five nearby young associations -- Argus, Carina-Near, Hercules-Lyra, Orion and Subgroup B4 -- and derived abundances for elements ranging from Na to Eu. These are…
Effects of Sr substitution at A-site in ordered perovskite Ba3-xSrxMnNb2O9 (x = 1 and 3) have been investigated using X-ray diffraction, magnetization, dielectric/magnetodielectric and neutron diffraction measurements. The parent compound…
All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the…
Calcite has the ability to host large amounts of intracrystalline inclusions, a phenomenon that is known to be the case in biominerals and has been demonstrated in bio-inspired synthetic systems. In this study, we focused on barium as the…
It is shown that under lowering density or temperature a nucleon Fermi superfluid can undergo a phase transition to a new superfluid state corresponding to superposition of states with singlet-triplet (ST) and triplet-singlet (TS) pairing…
First-principles density functional simulations were employed to investigate the geometries, electrical properties, and hyperfine structures of various beryllium-doped diamond configurations, including interstitial (Be$_i$), substitutional…
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully…
We present a systematic ab initio study of the low-lying states in beryllium isotopes from 7Be to 12Be using nuclear lattice effective field theory with the N3LO interaction. Our calculations achieve good agreement with experimental data…
We report the equilibrium self-assembly of binary crystals of oppositely-charged colloidal microspheres at high density. By varying the magnitude of the charge on near equal-sized spheres we show that the structure of the binary crystal may…