Atomistic Simulation of Nuclear Fuels

Abstract

ABSTRACTThe experimental investigation of actinide materials like nuclear fuels is difficult and usually very costly. Therefore a reliable multi-scale modeling of these often hazardous materials starting at the atomistic level is inevitable to gain further insight into this type of materials. The development of new, more advanced simulation methods accompanied by the rapid growth of the available computational resources provided by high-performance computing facilities, allows the modeling of such materials at a new quality level. Also the recent development of the CP2K program package (http://www.cp2k.org) has been partially focused on enabling state-of-the-art simulations of actinide materials using classical potential as well as electronic structure methods. The long-term goal is to perform reliable molecular dynamics simulations for actinide materials including advanced simulation techniques like nudged elastic band or metadynamics simulations. In this work, the CP2K program package and its application to the simulation of defect migration in uranium dioxide (UO2) using the nudged elastic band method is presented.