Related papers: Point defects and clustering in uranium dioxide by…
Cluster formation is a fundamental aspect of the equation of state (EOS) of warm and dense nuclear matter such as can be found in supernovae (SNe). Similar matter can be studied in heavy-ion collisions (HIC). We use the experimental data of…
Melting of uranium dioxide (UO2) nanocrystals has been studied by molecular dynamics (MD) simulation. Ten recent and widely used sets of pair potentials were assessed in the rigid ion approximation. Both isolated (in vacuum) and periodic…
We demonstrate that constraints on cosmological parameters from the distribution of clusters as a function of redshift (dN/dz) are complementary to accurate angular diameter distance (D_A) measurements to clusters, and their combination…
The five crystal structures of selected UNi$_{x}$Sb$_2$ compositions are investigated by density functional theory supercell calculations. The considered phases are USb$_2$, UNi$_{0.33}$Sb$_2$, UNi$_{0.5}$Sb$_2$, UNi$_{0.66}$Sb$_2$, and…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
Urbach tails in semiconductors are often associated to effects of compositional disorder. The Urbach tail observed in InGaN alloy quantum wells of solar cells and LEDs by biased photocurrent spectroscopy is shown to be characteristic of the…
First-principles density-functional calculations have been performed for zinc monochalcogenides with zinc-blende- and wurtzite-type structures. It is shown that the local-density approximation underestimates the band gap, misplaces the…
We have carried out extensive density functional calculations for series of sodium clusters $Na$$_{N}$ ranging from $N$=10 to 147 and have obtained $\approx$ 13000 distinct isomers. We unravel a number of striking features of the growth…
Deuteron coalescence, during relativistic nucleus-nucleus collisions, is carried out in a model incorporating a minimal quantal treatment of the formation of the cluster from its individual nucleons by evaluating the overlap of intial…
Defect energy formation, lattice distortions and electronic structure of cubic In2O3 with Sn, Ga and O impurities were theoretically investigated using density functional theory. Different types of point defects, consisting of 1 to 4 atoms…
Accurate predictions of the hydration free energy for anions typically have been more challenging than for cations. Hydrogen bond donation to the anion in hydrated clusters such as $\mathrm{F(H_2O)}_n{}^-$ can lead to delicate structures.…
Using molecular dynamics simulation, we investigate the slow dynamics of a supercooled binary mixture of soft particles interacting with a generalized Hertzian potential. At low density, it displays typical slow dynamics near its glass…
Clustering phenomena are common in many physical systems across multiple scales. The nuclear $\alpha$ decay is one of the earliest observed evidences of clustering in quantum systems, yet its formation process remains poorly understood even…
The energetics of mixing and defect ordering in solid solutions of fluorite-structured ThO$_{2}$ with oxides of trivalent cations (Sc, In, Y, Nd, La) are investigated by electronic density-functional-theory (DFT). Through DFT calculations…
In this work an overall electronic structure including the position and formation energies of various intrinsic defects are computed for anatase using Density Functional Theory aided by Hubbard correction (DFT+U). The intrinsic point…
We develop a count-in-cells approach to the distribution of ultraviolet background fluctuations that includes source clustering. We demonstrate that an exact expression can be obtained if the clustering of ionizing sources follows the…
We investigate the formation of molecular clouds from atomic gas by using three-dimensional magnetohydrodynamical simulations,including non-equilibrium chemical reactions, heating/cooling processes, and self-gravity by changing the…
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO$_{2}$ has been carried out using the full-potential linearized augmented plane-wave method. The exchange and correlations have been treated…
The presence of $\alpha$ clustered structures in light nuclei can enhance the initial spatial anisotropies in relativistic nuclear collisions relative to those arising from nuclei with uniform density distributions. Thus, observables that…
The hyperfine interactions at the uranium site in the antiferromagnetic USb2 compound were calculated within the density functional theory (DFT) employing the augmented plane wave plus local orbital (APW+lo) method. We investigated the…