Investigation of the Impact of Simple Carbon Interstitial Formations on Thermal Neutron Scattering in Graphite

In both the prismatic and pebble bed designs of very high temperature reactors, the graphite moderator is expected to reach exposure levels of 10²¹ to 10²² n/cm² over the lifetime of the reactor. This exposure results in damage to the graphite structure. Studies of the thermal properties of irradiated graphite show changes in the thermal conductivity and (to a lesser extent) the heat capacity at fluences <10²¹ n/cm². In graphite, these properties depend on the behavior of atomic vibrations (phonons) in the solid. Therefore, it can be expected that alterations in the phonon behavior that would produce changes in these properties would have an impact on the thermal neutron scattering behavior of that material. In this work, an atomistic ab initio investigation is performed to explore the potential impact of simple carbon interstitial formations on the inelastic thermal neutron scattering behavior of graphite. Using the VASP/PHONON code system, graphite supercells were modeled with and without either a single carbon interstitial or a di-interstitial (C₂) molecule between the graphite planes. This resulted in the production of the phonon frequency spectra for these structures. From the phonon data, the inelastic thermal neutron scattering cross sections were generated, using the NJOY code system, at temperatures of 300 and 1200 K. A comparison of the generated cross sections shows that accounting for the interstitials in the calculations affects the cross sections mainly in the energy range from 0.01 to 0.1 eV.