Related papers: Adatom diffusion in high electric fields
We use a numerically exact real-time path integral Monte Carlo scheme to compute electron transfer dynamics between two redox sites within a spin-boson approach. The case of asymmetric reactions is studied in detail in the least understood…
Atomistic rigid lattice Kinetic Monte Carlo is an efficient method for simulating nano-objects and surfaces at timescales much longer than those accessible by molecular dynamics. A laborious part of constructing any Kinetic Monte Carlo…
An exact Quantum Kinetic Monte Carlo method is proposed to calculate electron transport for 1D Fermi Hubbard model. The method is directly formulated in real time and can be applied to extract time dependent dynamics of general interacting…
While it is well established that elevated temperatures can induce surface roughening of metal surfaces, the effect of a high electric field on the atomic structure at ambient temperature has not been investigated in detail. Here we show…
We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to…
The steps at the crystal surfaces could be transparent for the migrating adatoms. In the case of significant transparency the velocity of a given step in a given moment is affected by detachment of atoms from rather distant steps in rather…
We study low temperature properties in the metallic magnets, considering the itinerant electron mediated ferromagnetism. Applying the Monte Carlo simulations to the extended double exchange model, we discuss reorientation phase transition…
Using kinetic Monte Carlo simulations and a bond-counting ansatz, thermal stability and diffusion of an adatom island on a crystal surface are studied. At low temperatures, the diffusion constant $D$ is found to decrease for a wide range of…
Electron dynamics in external electric fields governs the behavior of solid-state electronic devices. First-principles calculations enable precise predictions of charge transport in low electric fields. However, studies of high-field…
A three-dimensional atomistic Kinetic Monte Carlo model was developed and used to study the interaction between mobile solutes and a migrating interface. While the model was developed with a simplified energetic and topological description,…
Driven surface diffusion occurs, for example, in molecular beam epitaxy when particles are deposited under an oblique angle. Elastic phase transitions happen when normal modes in crystals become soft due to the vanishing of certain elastic…
Electron transport in Ge at various temperatures down to 20 mK has been investigated using particle Monte Carlo simulation taking into account ionized impurity and inelastic phonon scattering. The simulations account for the essential…
Back-diffusion is the phenomenon by which random walkers revisit binding sites on a lattice. This phenomenon must occur on interstellar dust particles, slowing down dust-grain reactions, but it is not accounted for by standard rate-equation…
The dynamics of the discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is investigated by Monte Carlo simulations. The mobility of the growing surface was studied as a function of a small driving force…
Spin transport and spin dynamics after femtosecond laser pulse irradiation of iron (Fe) are studied using a kinetic Monte Carlo model. This model simulates spin dependent dynamics by taking into account two interaction processes during…
Under strong electric fields, an arc of strong current flowing through plasma can link two metal surfaces even in ultra high vacuum. Despite decades of research, the chain of events leading to vacuum arc breakdowns is hitherto unknown.…
The shape evolution of two-dimensional islands under electromigration-driven periphery diffusion is studied by kinetic Monte Carlo (KMC) simulations and continuum theory. The energetics of the KMC model is adapted to the Cu(100) surface,…
Three-dimensional particle-in-cell simulations are employed to investigate electron transport characteristics in Hall thrusters, with particular focus on how magnetic field configuration affects the electron transport due to electron drift…
Motivated by recent research of Nikitin et al. (J.Phys.D vol. 49, 055301(2009)), we examine the effects of interatomic interactions on adatom surface diffusion. By using a mean-field approach in the random walk problem, we derive a…
An ab initio simulation of strong-field photodissociation of diatomic molecules was developed, inspired by recent dissociation experiments of F2-. The transition between electronic states was modeled, including the laser pulse and…