相关论文: Accelerated atomistic simulation study on the stab…
Aberration-corrected scanning electron microscopy (AC-STEM) can provide valuable information on the atomic structure of nanoclusters, an essential input for gaining an understanding of their physical and chemical properties. A systematic…
We present a computational study of sliding between gold clusters and a highly oriented pyrolytic graphite substrate, a material system that exhibits ultra-low friction due to structural lubricity. By means of molecular dynamics, it is…
Theoretical calculations of the elastic response of carbon composites and amorphous carbon are reported. The studied composites consist of crystalline nanoinclusions, either spherical diamonds or carbon nanotubes, embedded in amorphous…
Unusual physical properties of single-wall carbon nanotubes have started a search for similar tubular structures of other elements. In this paper, we present a theoretical analysis of single-wall nanotubes of silicon and group III-V…
To investigate the interaction between carbon and Mobius-type carbon nanobelts and nickel, cadmium, and lead nanoclusters, we utilized the semiempirical tight binding framework provided by xTB software. Through our calculations, we…
Silver released from TRISO fuel particles can migrate through the SiC layer and deposit on reactor components, posing radiation hazards and operational challenges. Despite numerous proposed mechanisms, the precise pathway of silver…
A new method is introduced to study three-body clusters. Triangular configurations with ${\cal D}_{3h}$ point-group symmetry are analyzed. The spectrum, transition form factors and $B(E\lambda)$ values of $^{12}$C are investigated. It is…
This paper reports the bistability of curved compression ramp (CCR) flows. It reveals that both separation and attachment states can be stably established even for the same boundary conditions. Firstly, to investigate the effects of initial…
The diffusion path and diffusivity of oxygen in crystalline silicon are computed using an empirical interatomic potential which was recently developed for modelling the interactions between oxygen and silicon atoms. The diffusion path is…
Using both analytical and simulational methods, we study low-temperature nucleation rates in kinetic Ising lattice-gas models that evolve under two different Arrhenius dynamics that interpose between the Ising states a transition state…
Two methods are proposed to evaluate the second-order elastic constants of quantum mechanically treated solids. One method is based on path-integral simulations in the (NVT) ensemble using an estimator for elastic constants. The other…
Cubic silicon-carbide crystals (3C-SiC), known for their high thermal conductivity and in-plane stress, hold significant promise for the development of high-quality ($Q$) mechanical oscillators. We reveal degeneracy-breaking phenomena in…
Ab initio calculations using the Perturbed Ion model, with correlation contributions included, are presented for nonstoichiometric (NaI)_nNa+ and (CsI)_nCs+ (n=1-14) cluster ions. The ground state and several low-lying isomers are…
Two-dimensional photonic crystals made of six air holes on a core-shell dielectric material has been proposed to study the newly emerged photonic quantum spin Hall insulator. Specifically, radii modification of the air holes and core-shell…
The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…
Collagen fibrils, when subjected to cyclic loading, are known to exhibit hysteretic behaviour with energy dissipation that is partially recovered on relaxation. In this paper, we develop a kinetic model for a collagen fibril incorporating…
The origin of weakly bound objects like clusters and hypernuclei, observed in heavy-ion collisions, is of theoretical and experimental interest. It is in the focus of the experiments at RHIC and LHC since it is not evident how such weakly…
Our current understanding of interstellar carbon fractionation hinges on the interpretation of astrochemical kinetic models. Yet, the various reactions included carry large uncertainties in their (estimated) rate coefficients, notably those…
Tight-binding molecular dynamics simulated annealing technique is employed to search for the ground state geometries of silicon clusters containing 11-17 atoms. These studies revealed that layer formation is the dominant growth pattern in…
The complex behavior of many natural and engineered systems emerges from the interaction of a small number of effective degrees of freedom. Discovering the physical basis of the interactions between these degrees of freedom directly from…