156 research outputs found
Long time scale simulation of a grain boundary in copper
doi:10.1088/1367-2630/11/7/073034 Abstract. A general, twisted and tilted, grain boundary in copper has been simulated using the adaptive kinetic Monte Carlo method to study the atomistic structure of the non-crystalline region and the mechanism of annealing events that occur at low temperature. The simulated time interval spanned 67µs at 135 K. Similar final configurations were obtained starting from different initial structures: (i) by bringing the two grains into contact without any intermediate layer, and (ii) by inserting an amorphous region between the grains. The results obtained were analyzed with a radial distribution function and a common neighbor analysis. Annealing events leading to lowering of the energy typically involved concerted displacement of several atoms—even as many as 10 atoms displaced by more than half an Ångström. Increased local icosahedral ordering is observed in the boundary layer, but local HCP coordination was also observed. In the final low-energy configurations, the thickness of the region separating the crystalline grains corresponds to just one atomic layer, in good agreemen
Characterization of defect structures in nanocrystalline materials by X-ray line profile analysis
X-ray line profile analysis is a powerful alternative tool for determining dislocation densities, dislocation type, crystallite and subgrain size and size-distributions, and planar defects, especially the frequency of twin boundaries and stacking faults. The method is especially useful in the case of submicron grain size or nanocrystalline materials, where X-ray line broadening is a well pronounced effect, and the observation of defects with very large density is often not easy by transmission electron microscopy. The fundamentals of X-ray line broadening are summarized in terms of the different qualitative breadth methods, and the more sophisticated and more quantitative whole pattern fitting procedures. The efficiency and practical use of X-ray line profile analysis is shown by discussing its applications to metallic, ceramic, diamond-like and polymer nanomaterials
Room temperature structure and energetics of water-hydroxyl layers on Pt(111)
The interactions between water and hydroxyl species on Pt(111) surfaces have
been intensely investigated due to their importance to fuel cell
electrocatalysis. Here we present a room temperature molecular dynamics study
of their structure and energetics using an ensemble of neural network
potentials, which allow us to obtain unprecedented statistical sampling. We
first study the energetics of hydroxyl formation, where we find a near-linear
adsorption energy profile, which exhibits a soft and gradual increase in the
differential adsorption energy at high hydroxyl coverages. This is strikingly
different from the predictions of the conventional bilayer model, which
displays a kink at 1/3ML OH coverage indicating a sizeable jump in differential
adsorption energy, but within the statistical uncertainty of previously
reported ab initio molecular dynamics studies. We then analyze the structure of
the interface, where we provide evidence for the water-OH/Pt(111) interface
being hydrophobic at high hydroxyl coverages. We furthermore explain the
observed adsorption energetics by analyzing the hydrogen bonding in the
water-hydroxyl adlayers, where we argue that the increase in differential
adsorption energy at high OH coverage can be explained by a reduction in the
number of hydrogen bonds from the adsorbed water molecules to the hydroxyls
Atomic-scale modeling of the deformation of nanocrystalline metals
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display
technologically interesting properties, such as dramatically increased
hardness, increasing with decreasing grain size. Due to the small grain size,
direct atomic-scale simulations of plastic deformation of these materials are
possible, as such a polycrystalline system can be modeled with the
computational resources available today.
We present molecular dynamics simulations of nanocrystalline copper with
grain sizes up to 13 nm. Two different deformation mechanisms are active, one
is deformation through the motion of dislocations, the other is sliding in the
grain boundaries. At the grain sizes studied here the latter dominates, leading
to a softening as the grain size is reduced. This implies that there is an
``optimal'' grain size, where the hardness is maximal.
Since the grain boundaries participate actively in the deformation, it is
interesting to study the effects of introducing impurity atoms in the grain
boundaries. We study how silver atoms in the grain boundaries influence the
mechanical properties of nanocrystalline copper.Comment: 10 pages, LaTeX2e, PS figures and sty files included. To appear in
Mater. Res. Soc. Symp. Proc. vol 538 (invited paper). For related papers, see
http://www.fysik.dtu.dk/~schiotz/publist.htm
Effects of crack tip geometry on dislocation emission and cleavage: A possible path to enhanced ductility
We present a systematic study of the effect of crack blunting on subsequent
crack propagation and dislocation emission. We show that the stress intensity
factor required to propagate the crack is increased as the crack is blunted by
up to thirteen atomic layers, but only by a relatively modest amount for a
crack with a sharp 60 corner. The effect of the blunting is far less
than would be expected from a smoothly blunted crack; the sharp corners
preserve the stress concentration, reducing the effect of the blunting.
However, for some material parameters blunting changes the preferred
deformation mode from brittle cleavage to dislocation emission. In such
materials, the absorption of preexisting dislocations by the crack tip can
cause the crack tip to be locally arrested, causing a significant increase in
the microscopic toughness of the crack tip. Continuum plasticity models have
shown that even a moderate increase in the microscopic toughness can lead to an
increase in the macroscopic fracture toughness of the material by several
orders of magnitude. We thus propose an atomic-scale mechanism at the crack
tip, that ultimately may lead to a high fracture toughness in some materials
where a sharp crack would seem to be able to propagate in a brittle manner.
Results for blunt cracks loaded in mode II are also presented.Comment: 12 pages, REVTeX using epsfig.sty. 13 PostScript figures. Final
version to appear in Phys. Rev. B. Main changes: Discussion slightly
shortened, one figure remove
Vibrational Properties of Nanoscale Materials: From Nanoparticles to Nanocrystalline Materials
The vibrational density of states (VDOS) of nanoclusters and nanocrystalline
materials are derived from molecular-dynamics simulations using empirical
tight-binding potentials. The results show that the VDOS inside nanoclusters
can be understood as that of the corresponding bulk system compressed by the
capillary pressure. At the surface of the nanoparticles the VDOS exhibits a
strong enhancement at low energies and shows structures similar to that found
near flat crystalline surfaces. For the nanocrystalline materials an increased
VDOS is found at high and low phonon energies, in agreement with experimental
findings. The individual VDOS contributions from the grain centers, grain
boundaries, and internal surfaces show that, in the nanocrystalline materials,
the VDOS enhancements are mainly caused by the grain-boundary contributions and
that surface atoms play only a minor role. Although capillary pressures are
also present inside the grains of nanocrystalline materials, their effect on
the VDOS is different than in the cluster case which is probably due to the
inter-grain coupling of the modes via the grain-boundaries.Comment: 10 pages, 7 figures, accepted for publication in Phys. Rev.
Hardness of porous nanocrystalline Co-Ni electrodeposits
The Hall-Petch relationship can fail when the grain size is below a critical value of tens of nanometres. This occurs particularly for coatings having porous surfaces. In this study, electrodeposited nanostructured Co-Ni coatings from four different nickel electroplating baths having grain sizes in the range of 11-23 nm have been investigated. The finest grain size, approximately 11 nm, was obtained from a coating developed from the nickel sulphate bath. The Co-Ni coatings have a mixed face centred cubic and hexagonal close-packed structures with varying surface morphologies and different porosities. A cluster-pore mixture model has been proposed by considering no contribution from pores to the hardness. As the porosity effect was taken into consideration, the calculated pore-free hardness is in agreement with the ordinary Hall-Petch relationship even when the grain size is reduced to 11 nm for the Co-Ni coatings with 77±2 at% cobalt. The present model was applied to other porous nanocrystalline coatings, and the Hall-Petch relationship was maintained. © 2013 The Korean Institute of Metals and Materials and Springer Science+Business Media Dordrecht. © KIM and Springer
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