Kinetic Monte Carlo

Kinetic Monte Carlo (KMC) relies on knowing the rate and mechanism of all the relevant transitions from a given initial state. The rates which we use depend on the energy barrier between the states. The main advantages of kinetic Monte Carlo is that time is defined and only a small number of elementary reactions are considered, so the calculations are fast.

We are interested in the diffusion and micro-structural evolution of point defect clusters with interactions of cluster-cluster and dislocation-cluster. It is believed that Displacement damage and the evolution of a high density of small defects leads to substantial changes in the mechanical and physical properties:
  · Large increases in strength
  · Substantial loss of uniform ductility and work hardening ability in tension

Our objective is to understand the role that the elastic interactions play in the evolution of defect clusters as well as the damage accumulation under consecutive cascade irradiations. Large-scale computer simulation may help us with material analysis and design.

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