My research aims to understand the irridiation process of structural materials in Nuclear Power Plants using atomic-scale simulation techniques. Computational modelling has become an indispensable tool in nuclear engineering due to the hazardous nature of experiments involving radioactive materials and the fact that with the ever-growing trend of computing power, the range of situations that one can study continues to widen. Emphasis will be placed on the fuel cladding, as being the first layer that isolates the nuclear fuel from its surroundings, is the most important safety barrier in the reactor. The motivation of such a study is to allow for more intelligent design of such materials not just in the upcoming Generation IV reactors, but also for current reactors which can greatly benefit from safety improvements as well.

The simulation of reactor materials will be done using a combination of two different techniques. The first is quantum-mechanics based Density Functional Theory (DFT), which being derived from first principles means that it is generally very accurate and reliable. However, it is also computationally expensive since it involves solving the Schrödinger Equation for electron densities. The other method is simply called Molecular Dynamics (MD), which solves for the motion of atoms classically based on the interatomic potential defined. Its relative simplicity and thus computational speed makes it the method of choice when investigating larger systems.