Related papers: Spontaneous Frenkel pair formation in Zirconium Ca…
The high-temperature heat capacity of uranium mononitride (UN) remains uncertain due to conflicting measurements and models above ~1700 K. To assess whether intrinsic defect formation contributes to the observed superlinear behavior of…
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…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
We have imaged spontaneously created arrays of vortices (magnetic flux quanta), generated in a superconducting film quenched through its transition temperature at rates around $10^9 K/s$. From these images, we calculated the positional…
Icosahedral quasicrystals spontaneously form from the melt in simulations of Al--Cu--Fe alloys. We model the interatomic interactions using oscillating pair potentials tuned to the specific alloy system based on a database of density…
Using first-principles calculations, we investigate the melting temperatures $T_{\rm m}$ and formation free energy of carbon compounds with sodalite structures, $X$C$ _6$, $X$C$ _{10}$, and $X$C$ _{12}$, where $X$ is F, Na, Cl, and so on.…
The recombination of Frenkel pairs resulting from low energy recoils in 3C-SiC has been investigated using first principles and Nudged Elastic Band calculations. Several recombination mechanisms have been obtained, involving direct…
The structural property of liquid cesium is investigated in the temperature range 900 K to 1900 K by application of semiempirical effective Lennard-Jones (8.5-4) pair potential function and employing Gillan s algorithm to solve…
The peculiarities of thermal expansion of $bcc$ and $fcc$ zirconium films with (100) and (110) crystallographic orientations are studied at a constant zero pressure by the molecular dynamics (MD) method with a many-body interatomic…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
We construct net baryon number and strangeness susceptibilities as well as correlations between electric charge and strangeness from experimental data of the ALICE Collaboration at the CERN LHC. The data were taken in Pb-Pb collisions at…
The pairing properties of ultracold fermions, with an attractive interaction, loaded in a honeycomb (graphene-like) optical lattice are studied in a mean-field approach. We emphasize, in the presence of a harmonic trap, the unambiguous…
Ab initio modelling of point defects in the cubic phase of magnetite faces two problems: the cubic structure becomes unstable below the Verwey temperature and there is no consensus on the electronic structure of the cubic phase (if there is…
A convenient method to create vortices in meta-stable vortex-free superflow of 3He-B is to irradiate with thermal neutrons. The vortices are then formed in a rapid non-equilibrium process with very distinctive characteristics. Two models…
We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid zirconium in the vicinity of melting. An overview of available experimental data is also presented. We focus on the analysis of thermal…
We present an extensive first-principles study of the pressure dependence of the formation enthalpies of all the know vacancy and self-interstitial configurations in silicon, in each charge state from -2 through +2. The neutral vacancy is…
Exploiting the similarity between the bunched single-particle energy levels of nuclei and of random distributions around the Fermi surface, pairing properties of the latter are calculated to establish statistically-based bounds on the basic…
We investigate the spontaneous generation of crystallized topological defects via the combining effects of fast rotation and rapid thermal quench on the spin-1 Bose-Einstein condensates. By solving the stochastic projected Gross-Pitaevskii…
Engineering single atomic defects into wide bandgap materials has become an attractive field in recent years due to emerging applications such as solid-state quantum bits and sensors. The simplest atomic-scale defect is the lattice vacancy…