相关论文: Accelerated atomistic simulation study on the stab…
We present a detailed first-principles study which explores the configurational space along the relevant reactions and migration paths involving the formation and dissociation of interstitial carbon-oxygen complexes, $\mathrm{C_{i}O_{i}}$…
Silicon carbide (SiC) emerges as a promising ceramic material for high-temperature structural applications, especially within the aerospace sector. The utilization of SiC-based ceramic matrix composites (CMCs) instead of superalloys in…
We consider the resonant system of amplitude equations for the conformally invariant cubic wave equation on the three-sphere. Using the local bifurcation theory, we characterize all stationary states that bifurcate from the first two…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
The dynamical properties of a particle in a gravitational field colliding with a rigid wall moving with piecewise constant velocity are studied. The linear nature of the wall's motion permits further analytical investigation than is…
We study the dynamic behavior of ultracold neutral atoms in a macroscopic ac electric trap. Confinement in such a trap is achieved by switching between two saddle-point configurations of the electric field. The gradual formation of a stably…
The molecular dynamics method is applied to simulate the recrystallization of an amorphous/crystalline silicon interface. The atomic structure of the amorphous material is constructed with the method of Wooten, Winer, and Weaire. The…
Suspensions of purely repulsive but self-propelled Brownian particles might undergo phase separation, a phenomenon that strongly resembles the phase separation of passive particles with attractions. Here we employ computer simulations to…
Defect qubits in 4H-SiC are outstanding candidates for numerous applications in the rapidly emerging field of quantum technology. Carbon clusters can act as emission sources that may appear after thermal oxidation of 4H-SiC or during…
Weakly interacting, dilute atomic Bose-Einstein condensates (BECs) have proved to be an attractive context for the study of nonlinear dynamics and quantum effects at the macroscopic scale. Recently, atomic BECs have been used to investigate…
Internal rotation is considered to play a major role in the dynamics of some globular clusters. However, in only few cases it has been studied by quantitative application of realistic and physically justified global models. Here we present…
The stability of the linear chain structure of three $\alpha$ clusters for $^{12}$C against the bending and fission is investigated in the cranking covariant density functional theory, in which the equation of motion is solved on a 3D…
The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…
The detailed nature of spatially heterogeneous dynamics of glycerol-silica nanocomposites is unraveled by combining dielectric spectroscopy with atomistic simulation and statistical mechanical theory. Analysis of the spatial mobility…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
We study a two-dimensional model for interacting colloidal particles which displays spontaneous clustering. Within this model we investigate the competition between the pinning to a periodic corrugation potential, and a sideways constant…
Elastic constants are among the most fundamental and important properties of solid materials, which is why they are routinely characterized in both experiments and simulations. While conceptually simple, the treatment of elastic constants…
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the dynamical method produces, in the steady state in the…
Silicon carbide (SiC) hosts many interesting defects that can potentially serve as qubits for a range of advanced quantum technologies. Some of them have very interesting properties, making them potentially useful, e.g. as interfaces…
We introduce a computational framework for simulating non-adiabatic vibronic dynamics on circuit quantum electrodynamics (cQED) platforms. Our approach leverages hybrid oscillator-qubit quantum hardware with mid-circuit measurements and…