相关论文: 2D-Drop model applied to the calculation of step f…

Simulation studies are undertaken for the system Ag/Au(100) by means of grand canonical Monte Carlo applied to a large lattice system. The interactions are calculated using the embedded atom model. The formation of adsorbed Ag phases of low…

Static calculation and preliminary kinetic Monte Carlo simulation studies are undertaken for the nucleation and growth on a model system which follows a Frank-van der Merwe mechanism. In the present case, we consider the deposition of Ag on…

A new combination of first principle molecular dynamics (MD) simulations with a rate equation model presented in the preceding paper (paper I) is applied to analyze in detail the scattering of argon atoms from a platinum (111) surface. The…

Using the plane wave pseudopotential method we performed density functional theory calculations on the stability of steps and self-diffusion processes on Ag(100). Our calculated step formation energies show that the {111}-faceted step is…

We followed the collective atomic-scale motion of Na atoms on a vicinal Cu(115) surface within a time scale of pico to nano-seconds using helium spin echo spectroscopy. The well defined stepped structure of Cu(115) allows us to study the…

The problem addressed here can be concisely formulated as follows: given a stable surface orientation with a known reconstruction and given a direction in the plane of this surface, find the atomic structure of the steps oriented along that…

Structural and kinetic aspects of 2-D irreversible metal deposition under potentiostatic conditions are analyzed by means of dynamic Monte Carlo simulations employing embedded atom potentials for a model system. Three limiting models, all…

We present a new method for simulating crystal growth by energetic beam deposition. The method combines a Kinetic Monte-Carlo simulation for the thermal surface diffusion with a small scale molecular dynamics simulation of every single…

A solid-on-solid model is generalized to study the formation of Ge pyramid islands bounded by (105) facets on Si(100) substrates in two dimensions. Each atomic column is not only characterized by the local surface height but also by two…

The self-diffusion of two-dimensional small Ag islands (containing up to $10$ atoms) on Ag(111) surface has been studied using and self-learning kinetic Monte Carlo [J. Phys.: Condens. Matter 24, 354004 (2012)] simulations. A variety of…

In this paper, we present a 3-D one step photoemission model that can be used to calculate the quantum efficiency and momentum distributions of electrons photoemitted from ordered single crystal surfaces close to the photoemission…

Using density-functional theory we investigate several properties of Al(111), Al(100), Al(110), and stepped Al(111) surfaces. We report results of formation energies of surfaces, steps, adatoms, and vacancies. For the adsorption and…

Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…

A kinetic Monte Carlo (KMC) method is presented to simulate the electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM)…

Previous studies have shown that the orientation relationships which develop in hetero-epitaxy are strongly influenced by the alignment of steps in the deposit with the pre-existing steps of the substrate. In this paper we use a combination…

The reliability of kinetic Monte Carlo (KMC) simulations depends on accurate transition rates. The self-learning KMC method (Trushin et al 2005 Phys. Rev. B 72 115401) combines the accuracy of rates calculated from a realistic potential…

Numerical studies of lattice-gas models are well suited to describe multi-adsorbate systems. One example is the underpotential deposition of Cu on Au(111) in the presence of sulfuric acid. Preliminary results from dynamic Monte Carlo…

Surface catalytic processes produce, under certain conditions, small clusters of adsorbed atoms or groups, called {\em islands} which, after they have been formed, move as individual entities. Here we consider the catalytic reduction of NO…

A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…

We use analytic formulae obtained from a simple model of crystal growth by molecular--beam epitaxy to determine step--edge barriers to interlayer transport. The method is based on information about the surface morphology at the onset of…