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.

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 $\left(001\right)$ 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.

Microstructure and mechanical properties are key parameters influencing the performance of structural multi-phase alloys such as those based on intermetallic TiAl compounds. There, the main constituent, a $\gamma$ -TiAl phase, is derived from a face-centered cubic structure. Consequently, the dissociation of dislocations and generation of stacking faults (SFs) are important factors contributing to the overall deformation behavior, as well as mechanical properties, such as tensile/creep strength and, most importantly, fracture elongation below the brittle-to-ductile transition temperature. In this work, SFs on the $\{111)$ plane in $\gamma$ -TiAl are revisited by means of ab initio calculations, finding their energies in agreement with previous reports. Subsequently, stacking fault energies are evaluated for eight ternary additions, namely group IVB–VIB elements, together with Ti off-stoichiometry. It is found that the energies of superlattice intrinsic SFs, anti-phase boundaries (APBs), as well as complex SFs decrease by 20–40% with respect to values in stoichiometric $\gamma$ -TiAl once an alloying element X is present in the fault plane having thus a composition of Ti-50Al-12.5X. In addition, Mo, Ti and V stabilize the APB on the (111) plane, which is intrinsically unstable at $0\mathrm{K}$ in stoichiometric $\gamma$ -TiAl.

This study deploys a new method to gain insight into the as‐quenched microstructure of Al–Mg–Si alloys using atom probe tomography (APT) as an imaging method. Here, diffusion of solutes during sample preparation and handling is suppressed via application of cryogenic temperatures beginning from quenching in liquid nitrogen (LN2) through to APT experiments at 33 K. The solute distribution is studied via customized nearest‐neighbor distribution and radial distribution function analysis. The influence of energy input on the solute distribution via cryogenic focused ion beam (FIB) preparation is also shown.