Simulation of properties of positrons trapped at Cu nanoparticles in Fe matrix J Kuriplach and O Melikhova Investigation of hydrogen interaction with defects in zirconia O Melikhova, J Kuriplach, J ížek et al. Current positron studies of structural modifications in age-hardenable metallic systems A Dupasquier, P Folegati, N de Diego et al.Abstract. The usefulness of first-principles calculations for studying solute-atom clustering in metal alloys is discussed. This usefulness stems directly from the properties predicted by the calculations or via a related interpretation of experimental results. In this paper we review the results of our computational studies on small solute clusters in Al-based alloys. The predicted coincidence Doppler broadening spectra of the positron annihilation method are used to analyse experimental results. The calculated binding energies of small solute atom clusters explain why Cu atoms form two-dimensional platelets on the (100) planes in Al whereas Zn forms three-dimensional clusters.
Why is solute-atom clustering in Al-alloys interesting?Aluminium alloys are extensively employed in vehicle industry. The process of ageing, discovered by Alfred Wilm [1] already at the beginning of the 20th century, has been recognized as a tool for strengthening these alloys.Age hardening can be ascribed as precipitation of small particles blocking the crystallographic slip, increasing the resistance to deformation, and hindering the motion of dislocations. It has been recognized that to maximize the hardening one should optimize the size and the distance of the precipitation particles.