Atomistic Kinetic Monte Carlo and Solute Effects

Kinetic Monte Carlo Simulations of Irradiation Effects

“…A typical example is the impact of solutes and alloying elements. In the AKMC approach, solutes are introduced explicitly (a recent review of the different ways of doing so can be found in (Becquart et al 2018b)) and the impact of radiation on the solute distribution can be estimated, and the structure and content of the phases or clusters formed can be obtained. If one choses the OKMC or EKMC with a grey alloy approach, the structure of the clusters is an entry of the model and not a result and it will not be possible to study phase transitions, whereas it will be possible to study the behavior of point defect fluxes in these alloys on longer time scales than when using AKMC.…”

“…Synergy between solutes makes these studies very difficult as one must find good cohesive models for complex alloys which need not only to be accurate regarding the formation energies of the solute / point defect clusters but also for the migration energies of the point defects in these complex environments. Different approaches are currently being pursued (Becquart et al 2018b) using for instance machine learning, but the task is not trivial, especially for multi-component alloys such as steels. For more simple alloys such as W-Re, or Fe-Cr, AKMC based on a large DFT data base, has really helped in unveiling mechanisms and explain experimental observations.…”