Related papers: Roughening of close-packed singular surfaces
The structure of the Cu(110) surface is studied at high temperatures using a combination of lattice-gas Monte Carlo and molecular dynamics methods with identical many-atom interactions derived from the effective medium theory. The…
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…
The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…
Melting behaviors of aluminum (111) perfect/nonperfect surfaces, characterized by structure ordering parameter, have been investigated by classical molecular dynamics simulation with embedded atom method potential. Al (111) perfect surface…
We present a simple unifying model for crystallization and melting temperatures by showing that homogeneous nucleation and phase transformations driven by thickening of pre-existing surface layers are limiting conditions of the more general…
In the present work surface roughness of copper samples after mechanical surface preparation processes (polishing, grinding, sand-blasting) and after exposure in non-oxidizing (high purity argon) and oxidizing (air) conditions at 700 and…
Surfaces which do not exhibit surface melting below the melting point (nonmelting surfaces) have been recently observed to sustain a very large amount of overheating. We present a theory which identifies a maximum overheating temperature,…
We present molecular-dynamics simulations of the Si(100) surface in the temperature range 1100-1750K. To describe the total energy and forces we use the Effective-Medium Tight-Binding model. The defect-free surface is found to melt at the…
Preroughening of close-packed fcc(111) surfaces, found in rare gas solids, is an interesting, but poorly characterized phase transition. We introduce a restricted solid-on-solid model, named FCSOS, which describes it. Using mostly Monte…
Starting from experimental studies on alpha-clustering in excited self-conjugate nuclei (from $^{16}$O to $^{28}$Si), temperature and density conditions for such a clustering are determined. Measured temperatures have been found in the…
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermo-mechanically more stable than graphene but at T$_m\approx$2800 K FFG…
This paper presents an experimental study of the fretting crack nucleation threshold, expressed in terms of loading conditions, with a cylinder/plane contact. The studied material is a damage tolerant aluminium alloy widely used in the…
Most realistic, off-lattice surface simulations are done canonically--- conserving particles. For some applications, however, such as studying the thermal behavior of rare gas solid surfaces, these constitute bad working conditions. Surface…
A scattering method is used to calculate the surface band structure of Al(111) from 8.6 eV below the Fermi level to 9 eV above it. This method has rarely been implemented previously. The complete complex bulk and surface band structure is…
Monte Carlo or Molecular Dynamics calculations of surfaces of Lennard-Jones systems often indicate, apart from a gradual disordering of the surface called surface melting, the presence of a phase transition at the surface, but cannot…
The high temperature behaviour of graphene is studied by atomistic simulations based on an accurate interatomic potential for carbon. We find that clustering of Stone-Wales defects and formation of octagons are the first steps in the…
The growth of ultra-thin layers of Fe on the vicinal Pt(997) surface is studied by thermal energy He atom scattering (TEAS) and Auger electron spectroscopy (AES) in the temperature range between 175K and 800K. We find three distinct regimes…
The molecular structure of the wetting layer of ice on Pt(111) is resolved using scanning tunneling microscopy (STM). Two structures observed previously by diffraction techniques are imaged for coverages at or close to completion of the…
The investigation of the deformation behaviour of intermetallic phases is mostly limited to high temperatures due to their low ductility at ambient temperature. Therefore, within this study, nanoindentation experiments on the Al$_{2}$Cu…
Surface phenomena are increasingly becoming important in exploring nanoscale materials growth and characterization. Consequently, the need for atomistic based simulations is increasing. Nevertheless, relying entirely on quantum mechanical…