The “time-scale problem” associated with Molecular Dynamics becomes a serious issue when investigating processes that occur on long time-scales, such as the diffusion and annihilation of defects after a cascade event. In order to address this problem, researchers have been developing ‘bridging time-scale techniques’, one such technique being the adaptive kinetic Monte Carlo (AKMC) method.
The Plant and Process Optimisation Team (P&PO) is currently developing an in-house AKMC modelling technique for modelling nuclear fuels to gain further insight into their mechanical properties. P&PO is using the open source DL_AKMC code, written by the Scientific Computing group at the Science and Technology Facilities Council (STFC) Daresbury Laboratory, and adapting it for nuclear applications.
Lucy Platts, an NNL graduate of the P&PO team was recently invited to attend a focus workshop on ‘Bridging-Time Scale Techniques and their Applications in Atomistic Computational Science’ organised by the Max Planck Institute for the Physics of Complex Systems in Dresden, Germany.
Lucy Platts said: “It was a fantastic opportunity to learn about the variety of techniques employed in this area and the recent developments made by research groups.”
The four day workshop included presentations from leading experts, poster sessions, evening seminars and networking opportunities, including an excursion to fortress Königstein. Academics and industry representatives from across the world, including Los Alamos National Laboratory and CEA Saclay, attended the workshop.
The AKMC work forms part of the Mechafuel pilot project under the H2020 framework and it is intended that the work will be extended within the INSPYRE proposal. The long term aim of this project is to incorporate the AKMC code into fuel performance codes such as ENIGMA.
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