Mechanical characterization of Co/Cu multilayered nanowires.

The mechanical deformation properties of (110) Co/Cu multilayered nanowires were studied by Molecular Dynamics under uniaxial tensile and compressive stresses. The potential of the immiscible CoCu system was modeled by a second-moment tight-binding approximation. Stress-strain curves at different conditions were obtained and the elastic modulus and yield stress were analyzed. Both magnitudes are approximately independent of the strain rate, except at high values. They decrease linearly with increasing temperature. Below a volume-to-surface-area ratio, their values drastically increase and diverge from the bulk values. If the thickness of the Cu sublayers increases, the Young's modulus and yield stress decrease, although in a different way. The elastic modulus decreases linearly and the yield stress falls steeply whenever Cu is present in the nanowire, since the lattice distortion takes place firstly and fundamentally in Cu sublayers. The change in the axial stress at the interface is little significant on average and rather localized. Unlike, the transverse stress has a non-uniform distribution along the Cu sublayer, especially at the yield point. The Young's modulus and yield stress are larger in tension than in compression. Under tensile stress, nanowires slip via partial dislocation nucleation and propagation. Unlike, compressive deformation of nanowires takes place via both partial and full dislocations.

Dependence on temperature and energy of the heteroepitaxy of small metallic nanoclusters.

Deposition at different energies and temperatures of small metallic nanoclusters on metallic substrates is studied by molecular-dynamics simulations. Small-, Co/Cu(001), and large-misfit, Cu/Au(001) and Au/Cu(001), systems are considered. The rise in temperature improves the epitaxial order, although its effect is smaller in large-misfit systems. Thus, by increasing this parameter, non-epitaxial clusters can turn their structure into epitaxial in the case of Co/Cu(001), into aligned in Cu/Au(001), and into layered in Au/Cu(001). Therefore, the characteristics of the alignment are determined by the properties of the material. In addition, the influence of the initial structure is more marked in Co and Cu clusters, since they can reproduce locally other phases. Epitaxy can also be improved if the deposition energy is increased, although the deposited cluster loses its original shape progressively. Its effect is different depending mainly on the degree of misfit. An increase in energy (of up to 0.75 eV/atom) produces similar effects, but more noticeable, as a rise in temperature.

Influence of the cluster orientation on the epitaxy: deposition of Co nanoclusters on Cu(001) surfaces.

Deposition at low energy of 147-atom icosahedral Co nanoclusters on Cu(001) substrates is studied by molecular-dynamics simulations. Atomic interactions were mimicked by a many-body potential based on the tight-binding second-moment approximation. Clusters were rotated by using the two first Euler angles, in the so-called "x-convention," and subsequently, they were deposited on the substrate. The dependence of the degree of epitaxy on these angles has been obtained. Epitaxy is also related to the initial number of (001)-oriented atoms, especially for extreme values of this latter quantity. A better epitaxial matching is connected with a larger spreading index. The explanation of the epitaxial behavior of the supported clusters resides mainly in the dynamical interaction between grains during approximately the first 40 ps. Whenever the newly-formed (001)-oriented grain competes against a large number of grains after the collision, a very low epitaxial matching is obtained.