ORNL staff has extensive experience in modeling the effects of radiation on materials. This ranges from ab initio calculations of fundamental defect and material properties, the development of empirical interatomic potentials for molecular dynamics (MD) simulations, large-scale MD simulations of primary radiation damage formation and dislocation defect interactions, and mesoscale kinetic models such as mean field rate theory and Monte Carlo models. Although much of the ORNL modeling research has focused on structural materials, work in recent years has expanded to include modeling fission reactor fuel performance. Relevant modeling work is funded by the DOE Offices of Basic Energy Sciences; Fusion Energy Sciences; and Nuclear Energy, Science and Technology; as well as the Nuclear Regulatory Commission.
In addition to their direct research, ORNL modeling staff participate in a BES-funded Computational Materials Science Network on “Multiscale Simulation of Thermo-mechanical Processes in Irradiated Fission-reactor Materials,” and the International Group on Radiation Damage Mechanisms.