Related papers: Sampling the diffusion paths of a neutral vacancy …
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
We reveal the microscopic self-diffusion process of compact tri-interstitials in silicon using a combination of molecular dynamics and nudged elastic band methods. We find that the compact tri-interstitial moves by a collective…
Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in gaas as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. our…
The silicon vacancy is a prominent intrinsic defect of cubic SiC (3C-SiC) to which much effort has been devoted so far, experimentally and theoretically. We calculate its properties using the GW approximation that does not suffer from the…
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…
The hydrodynamics of crystals with vacancies is developed on the basis of local-equilibrium thermodynamics, where the chemical potential of vacancies plays a key role together with a constraint relating the concentration of vacancies to the…
We study the silicon vacancy in 3C SiC as a color center of interest in the field of Quantum Technologies, focusing on its magnetic interaction with the SiC nuclear spin bath containing Si29 and C13 nuclei in their natural isotopic…
The annealing kinetics of mobile intrinsic defects is investigated by an ab initio method based on density functional theory. The interstitial-vacancy recombination, the diffusion of vacancies and interstitials to defect sinks (e.g.…
We use ab initio static relaxation methods and semi-empirical molecular-dynamics simulations to investigate the energetics and dynamics of the diffusion of adatoms, dimers, and vacancies on Cu(100). It is found that the dynamical energy…
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…
The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly…
To locate the position and characterize the dynamics of a vacancy in a crystal, we propose to represent it by the ground state density of a quantum probe quasi-particle for the Hamiltonian associated to the potential energy field generated…
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…
We develop a version of the vacancy mediated tracer diffusion model, which follows the properties of the physical system of In atoms diffusing within the top layer of Cu(001) terraces. This model differs from the classical tracer diffusion…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…
A simple lattice model describing the recombination dynamics in visible light emitting porous Silicon is presented. In the model, each occupied lattice site represents a Si crystal of nanometer size. The disordered structure of porous…
The self-diffusion process of a hard sphere fluid confined by two parallel plates separated by a distance on the order of the particle diameter is studied. The starting point is a closed kinetic equation for the distribution function that…
We investigate the occurrence of spontaneous convection in a coaxial cylinder highly filled with mono-disperse spheres. To analyze the flow field non-invasively, initial pulses consisting of colored particles are placed at equal intervals.…
It has been shown in experiments that self-climb of prismatic dislocation loops by pipe diffusion plays important roles in their dynamical behaviors, e.g., coarsening of prismatic loops upon annealing, as well as the physical and mechanical…
Scalar wave propagation across a semi-infinite step or step-like discontinuity on any one boundary of the square lattice waveguides is considered within nearest-neighbour interaction approximation. An application of the Wiener-Hopf method…