Related papers: Optimization of self-interstitial clusters in 3C-S…
Distribution of black spot defects and small clusters in 1 MeV krypton irradiated 3C-SiC has been investigated using advanced scanning transmission electron microscopy (STEM) and TEM. We find that two thirds of clusters smaller than 1 nm…
We report first-principles calculations that clarify the formation energies and charge transition levels of native point defects and carbon clusters in the 4H polytype of silicon carbide (4H-SiC) under a carbon-rich condition. We applied a…
We report a statistical analysis of sizes and compositions of clusters produced in cascades during irradiation of SiC. The results are obtained using molecular dynamics (MD) simulations of cascades caused by primary knock-on atoms (PKAs)…
Silicon carbide (SiC) grains are a major dust component in carbon-rich AGB stars. The formation pathways of these grains are, however, not fully understood.\ We calculate ground states and energetically low-lying structures of (SiC)$_n$,…
SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has been reached on the factors that determine their stability and growth. Proposed governing factors are…
We present a universal method for the large-scale prediction of the atomic structure of clusters. Our algorithm performs the joint evolutionary search for all clusters in a given area of the compositional space and takes advantage of…
The electronic, structural and vibrational properties of small carbon interstitial and antisite clusters are investigated by ab initio methods in 3C and 4H-SiC. The defects possess sizable dissociation energies and may be formed via…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
A study of the self-organization of vacancy clusters in irradiated materials is presented. Using a continuum stochastic model we take into account dynamics of point defects and their sinks with elastic interactions of vacancies. Dynamics of…
We present a study of the self-interstitial point defect formation energies in silicon using a range of quantum chemical theories including the coupled cluster (CC) method within a periodic supercell approach. We study the formation…
Using a combination of kinetic Activation Relaxation Technique with empirical potential and ab initio based climbing image nudged elastic band method, we perform an extensive search of the migration and rotation paths of the most stable…
We report on the structure of the nuclear star cluster in the innermost 0.16 pc of the Galaxy as measured by the number density profile of late-type giants. Using laser guide star adaptive optics in conjunction with the integral field…
A new strategy for global geometry optimization of clusters is presented. Important features are a restriction of search space to favorable nearest-neighbor distance ranges, a suitable cluster growth representation with diminished…
Context. Stellar clusters in the Small Magellanic Cloud (SMC) are useful probes for studying the chemical and dynamical evolution of this neighbouring dwarf galaxy, enabling inspection of a large period covering over 10 Gyr. Aims: The main…
We investigate the sensitivity of low-energy nuclear collisions to intrinsic nuclear structure by studying the interplay between initial-state geometry and final-state observables in C+C and C+Pb collisions at $\sqrt{s_{NN}}=2.36$~GeV,…
In this work we undertake a comprehensive numerical study of the ground state structures and optical absorption spectra of isomers of B$_{12}$ cluster. Geometry optimization was performed at the coupled-cluster-singles-doubles (CCSD) level…
Solving black-box optimization problems with Ising machines is increasingly common in materials science. However, their application to crystal structure prediction (CSP) is still ineffective due to symmetry agnostic encoding of atomic…
Path-integral molecular dynamics simulations in the isothermal-isobaric (NPT) ensemble have been carried out to study the dependence of the lattice parameter of 3C-SiC upon isotope mass. This computational method allows a quantitative and…
We have carried out an extensive search for the SiC Bucky-diamond structure to confirm not only that a pair of Si and C atoms can form sp2- as well as sp3-type bonds but also that these two types of bonds can co-exist in the same SiC-based…
We use a microscopic multicluster model to investigate the structure of $^{10}$Be and of $^{11}$Be. These nuclei are described by $\alpha+\alpha+n+n$ and $\alpha+\alpha+n+n+n$ configurations, respectively, within the Generator Coordinate…