Coupling of MC and MD techniques for the calculation of vacancy cluster binding energies

A combination of Metropolis Monte Carlo (MMC) and molecular dynamics (MD) techniques has been used to systematically sample configurations of vacancy clusters (VC) in zirconium and calculate the corresponding binding energies as a function of cluster size. The application of this procedure allowed the interpolation of expressions for the binding energies, which are of immediate use in kinetic Monte Carlo (KMC) or rate theory (RT) models. The results of the application of the procedure are presented, analysed and discussed.