A first principles calculation of clustering in aluminium

Full text: Precipitation hardening of alloys is carried out by the addition of small amounts of solute element to the pure metal. With increasing computational power, atomic scale effects can now be better simulated to determine the nature of the hardening mechanism. The plane wave pseudopotential density functional theory package fhi98md has been used to study the optimal geometry of very small size clusters in aluminium. Initial convergence conditions have been tested by determination of binding energies for a variety of super cell sizes of the aluminium host crystal. These are compared with total energy calculations for small size precipitates of transition metals of fixed geometry. Such local optimal determinations are seen as precursors to full Monte Carlo calculations of the notional best local geometry for larger precipitates