Related papers: Point defects and clustering in uranium dioxide by…
At low densities, with decreasing temperatures, in symmetric nuclear matter alpha-particles are formed, which eventually give raise to a quantum condensate with four-nucleon alpha-like correlations (quartetting). Starting with a model of…
Two exponents, $\delta$, for size distribution of $n$-atom clusters, $Y(n)\sim n^{-\delta}$, have been found in Au clusters sputtered from embedded Au nanoparticles under swift heavy ion irradiation. For small clusters, below 12.5 nm in…
Using density-functional theory with the on-site Coulomb correction (the LDA+U method), we perform the structural optimization of BiMnO3 by starting from different experimentally reported structures. We confirm that irrespectively on the…
The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…
Aluminum oxide (alumina, Al$_{2}$O$_{3}$) is a promising candidate as a primary dust condensate in the atmospheres of oxygen-rich evolved stars. Therefore, alumina \textit{seed} particles might trigger the onset of stellar dust formation…
Relativistic study of xenotime, YPO$_4$, containing atoms thorium and uranium as point defects is performed in the framework of cluster model with using the compound-tunable embedding potential (CTEP) method proposed by us recently. The…
Time delay can have a significant impact on the properties of collective organization of active matter. In the previous paper [1], we discussed delay-induced breathing in a system of swarmalators - a model coupling particles' internal…
The mean intracluster gas fraction of X-ray clusters within their hydrostatic regions is derived from recent observational compilations of David, Jones & Forman and White & Fabian. At radii encompassing a mean density 500 times the critical…
This paper deals with nonparametric estimation of conditional den-sities in mixture models in the case when additional covariates are available. The proposed approach consists of performing a prelim-inary clustering algorithm on the…
Studies of nucleation generally focus on the properties of the critical cluster, but the presence of defects within the crystal lattice means that the population of nuclei necessarily evolve through a distribution of pre-critical clusters…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
Using state-of-the-art rare-event sampling simulations, we precisely characterize the nucleation of liquid droplets from a supersaturated Lennard-Jones gas and uncover a key physical feature: critical clusters nucleate with a density that…
Dynamical clustering represents a characteristic feature of active matter consisting of self-propelled agents that convert energy from the environment into mechanical motion. At the micron scale, typical of overdamped dynamics, particles…
The defect chemistry and thermal oxidation of lanthanide (Ln) incorporated-UO2 are critical for understanding and predicting their behavior as enhanced fuels, mixed oxide (MOX) fuels, spent nuclear fuels (SNF), and particles for safeguard…
This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the…
We investigate nuclear matter at finite temperature and density, including the formation of light clusters up to the alpha particle The novel feature of this work is to include the formation of clusters as well as their dissolution due to…
We present the first ever hydrodynamic calculations of star cluster formation that incorporate the effect of feedback from ionising radiation. In our simulations, the ionising source forms in the cluster core at the intersection of several…
The study of zinc oxide, within the homogeneous electron gas approximation, results in overhybridization of zinc $3d$ shell with oxygen $2p$ shell, a problem shown for most transition metal chalcogenides. This problem can be partially…
The understanding of clustering aspects at the ground state of nuclei and in fast rotating ones within the framework of covariant density functional theory has been reviewed and reanalyzed. The appearance of many exotic nuclear shapes in…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…