Alloys used in fission and in future fusion reactors are subjected to extreme conditions including high temperatures, corrosive and intense radiation environments. Understanding the processes occurring at the microscopic level during radiation events is essential for the further development of them. As a prospective candidate material for new reactors, oxide dispersion strengthened (ODS) steels have shown good radiation resistance and the ability to trap He into fine scale bubbles, thus preventing swelling and preserving high-temperature strength. This thesis represents the findings obtained by performing computational studies of radiation effects in pure iron, Y-Ti-O systems and a simplified model of ODS using Molecular Dynamics (MD) and on-the-fly Kinetic Monte Carlo (otf-KMC) techniques.
MD studies of radiation damage were carried out in a perfect body-centred cubic (bcc) iron matrix (alpha-Fe) in which yttria nanoparticles are embedded as a simplified model of an ODS steel. The results have shown how the nanoparticles interact with nearby initiated collision cascades, through cascade blocking and energy absorption. Fe defects accumulate at the interface both directly from the ballistic collisions and also by attraction of defects generated close by. The nanoparticles generally remain intact during a radiation event and release absorbed energy over times longer than the ballistic phase of the collision cascade. Also the nanoparticles have shown ability to attract He atoms as a product of fission and fusion reactions. Moreover, studies showed that He clusters containing up to 4 He atoms are very mobile and clusters containing 5 He or more become stable by pushing an Fe atom out of its lattice position.
The radiation damage study in the Y-Ti-O materials showed two types of residual damage behaviour: when the damage is localized in a region, usually close to the initial primary knock-on atom (PKA) position and when PKA is directed in the channelling direction and creates less defects compared to the localised damage case, but with a wider spread. The Y2TiO5 and Y2Ti2O7 systems showed increased recombination of defects with increased temperature, suggesting that the Y-Ti-O systems could have a higher radiation resistance at higher temperatures.
The otf-KMC technique was used to estimate the influence of the prefactor in the Arrhenius equation for the long time scale motion of defects in alpha-Fe. It is shown that calculated prefactors vary widely between different defect types and it is thus important to determine these accurately when implementing KMC simulations. The technique was also used to study the recombination and clustering processes of post-cascade defects that occur on the longer time scales
