0000000000411732
AUTHOR
Seppo Valkealahti
Monte-Carlo calculations of keV electron and positron slowing down in solids
A Monte-Carlo simulation technique based on the screened Rutherford differential cross section for the elastic scattering and Gryzinski's semiempirical expression for the inelastic core and valence electron excitation is used to describe electrons and positrons slowing down in solids. The theoretical results are compared with the experimental backscattering, absorption and transmission results for aluminum, silicon, copper, and gold thin film and semi-infinite targets and good agreement is observed. The simulated stopping profiles are fitted with a simple analytic expression. The profiles are Laplace-transformed to give a useful data base for analyzing phenomena associated with slow positro…
Round Robin computer simulation of ejection probability in sputtering
Abstract We have studied the ejection of a copper atom through a planar copper surface as a function of recoil velocity and depth of origin. Results were obtained from six molecular dynamics codes, four binary collision lattice simulation codes, and eight Monte Carlo codes. Most results were found with a Born-Mayer interaction potential between the atoms with Gibson 2 parameters and a planar surface barrier, but variations on this standard were allowed for, as well as differences in the adopted cutoff radius for the interaction potential, electronic stopping, and target temperature. Large differences were found between the predictions of the various codes, but the cause of these differences…
Molecular dynamics simulation of the damage production in Al (110) surface with slow argon ions
We have developed a molecular dynamics simulation program to gain more insight into the sputtering process, especially the damage produced by it. We have studied the sputtering of aluminium (110) surface with argon ions. The Morse pair potentail was used for Al−Al interaction, the Lennard-Jones potential for Ar−Ar interaction and both the Moliere potential and the universal potential of Ziegler et al. for Ar−Al interaction. An electronic friction term proportional to the particle velocities was also used. The studied incident argon ion energies and angles were 200 and 400 eV and 0° (normal), 25°, 45° and 75°, respectively. The calculated sputtering yield and the overall shape and the mean d…
Diffusion processes and growth on aluminum cluster surfaces
Diffusion processes of adatoms on icosahedral and Wulff polyhedral aluminum cluster surfaces have been studied by molecular dynamics simulations using the effective medium theory. Activation energies of diffusion mechanisms along {111} and {100} facets and from one facet to another, including different hopping and exchange processes as well as more exotic events, have been calculated. Exchange diffusion of an adatom by a chain mechanism through a {100} facet between two {111} facets and hopping diffusion across the edge between two {111} facets via a pull of another adatom on the neighbour facet are shown to play an important role. Adatoms on {111} facets are mobile already at very low temp…
Near-surface defect profiling with slow positrons: Argon-sputtered Al(110).
We report on slow-positron measurements of atomic defect distribution near a solid surface. Defects are produced by argon-ion bombardment of an Al(110) surface in ultrahigh vacuum. Defect profiles have a typical width of 15–25 Å and contain a broader tail extending to 50–100 Å. The defect density at the outermost atomic layers saturates at high argon fluences to a few atomic percent, depending on sputtering conditions. Defect production rate at >1 keV Ar+ energies is typically 1–5 vacancy-interstitial pairs per incident ion. Molecular-dynamics simulations of the collision cascade predict similar defect distributions. Peer reviewed
Simulation of cluster impact fusion
We report molecular dynamics simulations of the impact of TiD clusters on TiD targets. In each cluster collision the total fusion probability seems to be due to a single deuterium deuterium collision. The kinetic energies of incident deuterium atoms gradually level off around the initial cluster energy, but do not reach the high energy tail of a corresponding Maxwell-Boltzmann distribution. Neither any other support for a thermonuclear fusion mechanism was observed. On the contrary, our simulations imply that the enhanced fusion rate is rather due to channeled many atom collision cascade type mechanism.
Electronic Shell Structure in Icosahedral Metal Clusters
The shell structure of valence electrons in icosahedral and cuboctahedral simple metal clusters is studied using the free electron model and the Huckel model. The shell structure in a 1415 atom icosahedral cluster has still similarities with that of a spherical cluster. The effect of the finite temperature on the shell structure in liquid clusters is discussed.
Structural transitions and melting of copper clusters
Molecular dynamics is used to study the melting and structural transitions of small copper clusters. The melting temperature is found to be proportional to the average coordination number. Small icosahedral clusters melt at slightly higher temperatures than the cubic structures. Small cuboctahedral clusters are not stable but transform via a nondiffusive transition to icosahedral structure.
Instability of cuboctahedral copper clusters.
Equilibrium structures of copper clusters up to 10 000 atoms are studied using molecular-dynamics and effective-medium theory. Icosahedral closed-shell clusters are most stable up to \ensuremath{\sim}2500 atoms and the Wulff polyhedra are favored for larger clusters. Cuboctahedral closed-shell clusters up to \ensuremath{\sim}2000 atoms are unstable. They undergo a nondiffusive transition to an icosahedral structure at low temperatures and melt directly above the fcc-cluster-melting temperature. The melting temperature decreases with decreasing cluster size but not as deeply as has been reported for pure metals.
Diffusion on aluminum-cluster surfaces and the cluster growth
Diffusion of adatoms have been studied on fcc polyhedral aluminum-cluster surfaces by molecular-dynamics simulations using the effective-medium theory. Diffusion of adatoms has been shown to take place by hopping along ${111}$ facets at very low temperatures. Diffusion from one ${111}$ facet to other ${111}$ facets takes place at higher temperatures through a variety of mechanisms, and finally diffusion to and along ${100}$ facets takes place at high temperatures. Diffusion from ${100}$ to ${111}$ facets is possible only close to the melting temperature of the cluster. The appearance of different diffusion processes as a function of temperature is in good agreement with the calculated activ…