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We report manipulation of a Kondo resonance originated from the spin-electron interactions between a two-dimensional molecular assembly of TBrPP-Co molecules and a Cu(111) surface at 4.6 K using a low temperature scanning tunneling…
We simulate the melting of a 71 A diameter cluster of Cu. At low temperatures the crystal exhibits facets. With increasing temperatures the open facets pre-melt, the melted regions coalesce into a liquid envelope containing a crystalline…
We investigate the basic thermal, mechanical and structural properties of body centred cubic iron ($\alpha$-Fe) at several temperatures and positive loading by means of Molecular Dynamics simulations in conjunction with the embedded-atom…
A simple (2+1) dimensional discrete model is introduced to study the evolution of solid surface morphologies during ion-beam sputtering. The model is based on the same assumptions about the erosion process as the existing analytic theories.…
The oxidation and corrosion of metals are fundamental problems in materials science and technology that have been studied using a large variety of experimental and computational techniques. Here we review some of the recent studies that…
We studied dynamics of Au (001) surface in situ in 0.1 M HClO4 electrolyte solution using both coherent x-ray scattering and scanning tunneling microscopy (STM). The surface of Au (001) is known to reconstruct at cathodic potentials; the…
The oxidation of pure W and the sublimation of W oxide have been investigated to assess their impact on the lifecycle of a fusion power plant. Pure W has been oxidised at temperatures between 400 and 1050C and for durations ranging between…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Cu2Se and Cu2S are excellent model systems of superionic conductors with large diffusion coefficients that have been reported to exhibit different solid-liquid-like Cu-ion diffusion. In this paper, we clarify the atomic dynamics of these…
We construct a simple thermodynamic model to describe the melting of a supported metal nanoparticle with a spherically curved free surface both with and without surface melting. We use the model to investigate the results of recent…
In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…
A plasma model is presented for the formation of ``cathode spots'' and subsequent crater development near field emission sites on a copper surface in the presence of a strong dc electric field. Adding to previously published models, we…
Compressed copper powder has a very large electrical resistance (1MOhm), due to the oxide layer on grains (100 micro m). We observe that its voltage-current U-I characteristics are nonlinear, and undergo an instability, from an insulating…
In this work, we combine electron microscopy measurements of the surface compositions in Cu-Au nanoparticles and atomistic simulations to investigate the effect of gold segregation. While this mechanism has been extensively investigated…
We study nonequilibrium roughening during compressive plastic flow of initially flat Cu$_{50}$Zr$_{50}$ metallic glass using large-scale molecular dynamics simulations. Roughness emerges at atomically flat interfaces beyond the yield point…
This paper presents the analysis and characterization of the surface scattering process for both specular and diffused components. The study is focused on the investigation of various building materials each having a different roughness, at…
The dynamics triggered by the impact of an ion onto a solid surface has been explored mainly by theoretical modeling or computer simulation to date. Results indicate that the microscopic non-equilibrium relaxation processes triggered by the…
We implement substrate rotation in a 2+1 dimensional solid-on-solid model of ion beam sputtering of solid surfaces. With this extension of the model, we study the effect of concurrent rotation, as the surface is sputtered, on possible…
We study the lifetime of the excited state of an atom or molecule near a plane surface with a given random surface roughness. In particular, we discuss the impact of the scattering of surface modes within the rough surface. Our study is…
The thermal characteristics of silicon between 15 and 300 deg K are investigated by applying a computer program on the solution of the differential heat diffusion equation. The computer model is linked to high-purity silicon through a set…