SNIC Project: SNIC 2013/1-344
Project Type: SNAC Medium
Principal Investigator: Janne Wallenius <janne@neutron.kth.se>
Affiliation: KTH Royal Institute of Technology
Duration: 2013-12-20 – 2015-01-01
Classification: 10304


We intend to study primary damage in reactor relevant materials. This entails performing multiple ab initio molecular dynamics simulations for hundreds (up to a thousand) time steps on supercells containing more than five hundred atoms. These simulations will provide important, first-of-a-kind data on the radiation response of materials commonly used in nuclear reactors. The assessments that are available in the literature are all based on semi-empirical interaction models which are of questionable validity for the short range repulsive interactions that play an important role in the primary damage events. Therefore, an ab initio evaluation can more realistically simulate the process. The quantity of technological interest is the average threshold displacement energy. It is defined as the space angle integrated average of the minimum angular dependent threshold values. In order to validate the results, there are experimental data on certain high symmetry directions for most relevant materials. A first study of the primary damage in iron has been recently finished (PRL, submitted). For fusion it is imperative to have a reliable estimate of the threshold displacement energies in tungsten, which acts as the divertor in the fusion reactor and is thus bombarded with extreme fluxes of high energy particles. Determining the threshold displacement energy in W will be the first application in this project.