相关论文: Roughening of the Cu(110) Surface
Elaborating on previous theoretical treatments of the roughening transition, we provide the exact mapping of a surface model which undergoes both roughening and preroughening onto a mixture of unit and double charges living on the square…
Monte Carlo or Molecular Dynamics calculations of surfaces of Lennard-Jones systems often indicate, apart from a gradual disordering of the surface called surface melting, the presence of a phase transition at the surface, but cannot…
In this work high-dimensional (21D) quantum dynamics calculations on mode-specific surface scattering of a carbon monoxide molecule on a copper (100) surface with lattice effects of a five-atom surface cell are performed through the…
We study the roughening transition of an interface in an Ising system on a 3D simple cubic lattice using a finite size scaling method. The particular method has recently been proposed and successfully tested for various solid on solid…
The staggered 6-vertex model describes the competition between surface roughening and reconstruction in (100) facets of CsCl type crystals. Its phase diagram does not have the expected generic structure, due to the presence of a…
By combining first principles transition state location and molecular dynamics simulation, we unambiguously identify a carbon atom approaching induced bridging metal structure formation on Cu (111) surface, which strongly modify the carbon…
An upper bound to the roughening temperature of a close-packed singular surface, fcc Al (111), is obtained via free energy calculations based on thermodynamic integration using the embedded-atom interaction model. Roughening of Al (111) is…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
First, we present a two-dimensional lattice gas model with anisotropic interactions which explains the experimentally observed transition from a dominant c(2x2) ordering of the CdTe(001) surface to a local (2x1) arrangement of the Cd atoms…
Self-sputtering of copper under high electric fields is considered to contribute to plasma buildup during a vacuum breakdown event frequently observed near metal surfaces, even in ultra high vacuum condition in different electric devices.…
The lattice gas model for adsorption of alkaline elements on W(112) surface is studied by Monte Carlo simulations. The model includes dipole--dipole interaction as well as long-range indirect interaction. The numerical results show that…
We present models of surfaces of crystals in an environment where molecular beam epitaxy (MBE) and related methods of crystal growth like atomic layer epitaxy (ALE) can be performed. Besides detailed models of reconstructed (001) surfaces…
We investigate the surface width $W$ of solid-on-solid surfaces in the vicinity of the roughening temperature $T_r$. Above $T_r$, $W^2$ is expected to diverge with the system size $L$ like $\ln L$. However, close to $T_r$ a clean $\ln{L}$…
We report a first principles theoretical study of the surface relaxation and lattice dynamics of the Cu(211) surface using the plane wave pseudopotential method. We find large atomic relaxations for the first several atomic layers near the…
Using a lattice-gas model with pairwise interactions, we study the ordered structures, coverage dependence of the heat of adsorption, and other experimentally observable behavior of adsorbed CO overlayers on Pd(100) single crystal surfaces.…
Based on the Monte Carlo kinetic method, we investigated the formation mechanisms of periodical modulations arising along the length of one-dimensional structures. The evolution of initially cylindrical nanowires/slabs at temperatures lower…
The discrete Gaussian model for the surface of a crystal deposited on a disordered substrate is studied by Monte Carlo simulations. A continuous transition is found from a phase with a thermally-induced roughness to a glassy one in which…
A Coulomb lattice-gas model with a host lattice screening mechanism is adapted to describe the ordering phenomena in alkali-metal fullerides of body-centered-cubic structure. It is assumed that the electric charge of an alkali ion residing…
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…
The c(6x2) is a reconstruction of the SrTiO3(001) surface that is formed between 1050-1100oC in oxidizing annealing conditions. This work proposes a model for the atomic structure for the c(6x2) obtained through a combination of results…