222 research outputs found
Monte Carlo Study of Short-Range Order and Displacement Effects in Disordered CuAu
The correlation between local chemical environment and atomic displacements
in disordered CuAu alloy has been studied using Monte Carlo simulations based
on the effective medium theory (EMT) of metallic cohesion. These simulations
correctly reproduce the chemically-specific nearest-neighbor distances in the
random alloy across the entire Cu\$_x\$Au\$_{1-x}\$ concentration range. In the
random equiatomic CuAu alloy, the chemically specific pair distances depend
strongly on the local atomic environment (i.e. fraction of like/unlike nearest
neighbors). In CuAu alloy with short-range order, the relationship between
local environment and displacements remains qualitatively similar. However the
increase in short-range order causes the average Cu-Au distance to decrease
below the average Cu-Cu distance, as it does in the ordered CuAuI phase. Many
of these trends can be understood qualitatively from the different neutral
sphere radii and compressibilities of the Cu and Au atoms.Comment: 9 pages, 5 figures, 2 table
Adsorbate-enhanced transport of metals on metal surfaces: Oxygen and sulfur on coinage metals
Coarsening (i.e., ripening) of single-atom-high, metal homoepitaxial islands provides a useful window on the mechanism and kinetics of mass transport at metal surfaces. This article focuses on this type of coarsening on the surfaces of coinage metals (Cu, Ag, Au), both clean and with an adsorbed chalcogen (O, S) present. For the clean surfaces, three aspects are summarized: (1) the balance between the two major mechanisms—Ostwald ripening (the most commonly anticipated mechanism) and Smoluchowski ripening—and how that balance depends on island size; (2) the nature of the mass transport agents, which are metal adatoms in almost all known cases; and (3) the dependence of the ripening kinetics on surface crystallography. Ripening rates are in the order (110)\u3e(111)\u3e(100), a feature that can be rationalized in terms of the energetics of key processes. This discussion of behavior on the clean surfaces establishes a background for understanding why coarsening can be accelerated by adsorbates. Evidence that O and S accelerate mass transport on Ag, Cu, and Au surfaces is then reviewed. The most detailed information is available for two specific systems, S/Ag (111) and S/Cu(111). Here, metal-chalcogen clusters are clearly responsible for accelerated coarsening. This conclusion rests partly on deductive reasoning, partly on calculations of key energetic quantities for the clusters (compared with quantities for the clean surfaces), and partly on direct experimental observations. In these two systems, it appears that the adsorbate, S, must first decorate—and, in fact, saturate—the edges of metal islands and steps, and then build up at least slightly in coverage on the terraces before acceleration begins. Acceleration can occur at coverages as low as a few thousandths to a few hundredths of a monolayer. Despite the significant recent advances in our understanding of these systems, many open questions remain. Among them is the identification of the agents of mass transport on crystallographically different surfaces e.g., 111, 110, and 100
Diffusion processes and growth on stepped metal surfaces
We study the dynamics of adatoms in a model of vicinal (11m) fcc metal
surfaces. We examine the role of different diffusion mechanisms and their
implications to surface growth. In particular, we study the effect of steps and
kinks on adatom dynamics. We show that the existence of kinks is crucially
important for adatom motion along and across steps. Our results are in
agreement with recent experiments on Cu(100) and Cu(1,1,19) surfaces. The
results also suggest that for some metals exotic diffusion mechanisms may be
important for mass transport across the steps.Comment: 3 pages, revtex, complete file available from
ftp://rock.helsinki.fi/pub/preprints/tft/ or at
http://www.physics.helsinki.fi/tft/tft_preprints.html (to appear in Phys.
Rev. B Rapid Comm.
Dislocation Kinks in Copper: Widths, Barriers, Effective Masses, and Quantum Tunneling
We calculate the widths, migration barriers, effective masses, and quantum
tunneling rates of kinks and jogs in extended screw dislocations in copper,
using an effective medium theory interatomic potential. The energy barriers and
effective masses for moving a unit jog one lattice constant are close to
typical atomic energies and masses: tunneling will be rare. The energy barriers
and effective masses for the motion of kinks are unexpectedly small due to the
spreading of the kinks over a large number of atoms. The effective masses of
the kinks are so small that quantum fluctuations will be important. We discuss
implications for quantum creep, kink--based tunneling centers, and Kondo
resonances
Is there a contraction of the interatomic distance in small metal particles?
A theoretical analysis is made of the bond lengths of small (100–1000 atoms) Cu particles at various temperatures. The interatomic interactions are calculated using the effective-medium theory and the finite-temperature properties obtained from a molecular-dynamics simulation. We find only very small changes in bond length with particle size, but the motion in the small particles is very anharmonic. We use this observation to resolve the current experimental controversy about the existence of bond contraction for small metal particles
Adsorbate-enhanced transport of metals on metal surfaces: Oxygen and sulfur on coinage metals
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