UCL Discovery

Abstract

Much of the pioneering work on radiation damage was based on very simple potentials. Potentials are now much more sophisticated and accurate. Self-consistent molecular dynamics is routine for adiabatic energy surfaces, at least for modest numbers of atoms and modest timescales. This means that non-equilibrium nuclear processes can be followed dynamically. It might also give the illusion that any damage process can be modelled with success. Sadly, this is not yet so. This paper discusses where the gaps lie, and specifically three groups of challenges. The first challenge concerns electronic excited states. The second challenge concerns timescales, from femtoseconds to tens of years. The third challenge concerns length scales, and the link between microscopic (atomistic) and mesoscopic (microstructural) scales. The context of these challenges is materials modification by excitation: the removal of material, the modification of bulk or surface material, the altering of rates of processes or changing of branching ratios, and damage, good or bad.