Density functional calculations on structural materials for nuclear energy applications andfunctional materials for photovoltaic energy applications (abstract only)

Abstract

Ab initio density functional theory calculations are carried out in order to predict theevolution of structural materials under aggressive working conditions such as cases withexposure to corrosion and irradiation, as well as to predict and investigate the properties offunctional materials for photovoltaic energy applications. Structural metallic materials usedin nuclear facilities are subjected to irradiation which induces the creation oflarge amounts of point defects. These defects interact with each other as well aswith the different elements constituting the alloys, which leads to modificationsof the microstructure and the mechanical properties. VASP (Vienna Ab initioSimulation Package) has been used to determine the properties of point defectclusters and also those of extended defects such as dislocations. The resultingquantities, such as interaction energies and migration energies, are used in larger scalesimulation methods in order to build predictive tools. For photovoltaic energyapplications, ab initio calculations are used in order to search for new semiconductorsand possible element substitutions for existing ones in order to improve theirefficiency.