Discovering mechanisms relevant for radiation damage evolution
BP Uberuaga and E Martinez and D Perez and AF Voter, COMPUTATIONAL MATERIALS SCIENCE, 147, 282-292 (2018).
The response of a material to irradiation is a consequence of the kinetic evolution of defects produced during energetic damage events. Thus, accurate predictions of radiation damage evolution require knowing the atomic scale mechanisms associated with those defects. Atomistic simulations are a key tool in providing insight into the types of mechanisms possible. Further, by extending the time scale beyond what is achievable with conventional molecular dynamics, even greater insight can be obtained. Here, we provide examples in which such simulations have revealed new kinetic mechanisms that were not obvious before performing the simulations. We also demonstrate, through the coupling with higher level models, how those mechanisms impact experimental observables in irradiated materials. Finally, we discuss the importance of these types of simulations in the context of predicting material behavior. (C) 2018 Elsevier B.V. All rights reserved.
Return to Publications page