Motivated by often contradictory literature reports on the dependence of the surface energy of gold nanoparticles on the variety of its size and shape, we performed an atomistic study combining molecular mechanics and ab initio calculations. We show that, in the case of Au nanocubes, their surface energy converges to the value for ( 0 0 1 ) facets of bulk crystals. A fast convergence to a single valued surface energy is predicted also for nanospheres. However, the value of the surface energy is larger in this case than that of any low-index surface facet of bulk Au crystal. This fact can be explained by the complex structure of the surface with an extensive number of broken bonds due to edge and corner atoms. A similar trend was obtained also for the case of cuboctahedrons. Since the exact surface area of the nanoparticles is an ill-defined quantity, we have introduced the surface-induced excess energy and discuss this quantity as a function of (i) number of atoms forming the nano-object or (ii) characteristic size of the nano-object. In case (i), a universal power-law behaviour was obtained independent of the nanoparticle shape. Importantly, we show that the size-dependence of the surface energy is hugely reduced, if the surface area correction is considered due to its expansion by the electronic cloud, a phenomenon specifically important for small nanoparticles.

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This review gives an overview of the effects of clusters in various aluminum alloys. Characterization methods are discussed in general and results for the important AlMgSi alloys are presented in detail. Indirect characterization methods, such as hardness, tensile testing, electrical resistivity, differential scanning calorimetry, and positron annihilation spectroscopy are discussed, as well as atom probe tomography for the direct measurement of clusters. A particular focus is set on atom probe tomography, where possible artifacts influencing the cluster measurements as well as different cluster finding methods are summed up. A comprehensive summary of investigated alloys and cluster algorithm parameters is given. Moreover, the findings in AlMgSi alloys regarding clusters and changes upon different heat treatments are discussed, starting from early to the latest works. Drawn conclusions are discussed and compared to give a r esum e.

A key question in materials science is how fast properties evolve, which relates to the kinetics of phase transformations. In metals, kinetics is primarily connected to diffusion, which for substitutional elements is enabled via mobile atomic-lattice vacancies. In fact, non-equilibrium vacancies are often required for structural changes. Rapid quenching of various important alloys, such as Al- or Mg-alloys, results for example in natural aging, i.e. slight movements of solute atoms in the material, which significantly alter the material properties. In this study we demonstrate a size effect of natural aging in an AlMgSi alloy via atom probe tomography with near-atomic image resolution. We show that non-equilibrium vacancy diffusional processes are generally stopped when the sample size reaches the nanometer scale. This precludes clustering and natural aging in samples below a certain size and has implications towards the study of non-equilibrium diffusion and microstructural changes via microscopy techniques.

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