Benchmarking of the NCrystal SANS Plugin for Nanodiamonds

Abstract

Nanodiamonds have attracted attention in recent years for their exceptional albedo of slow neutrons. Several theoretical models have been proposed to compute the total elastic cross section. However, these models neglect the relatively complex internal structure and chemical composition of the diamond nanoparticles, relying often on the monodisperse structureless spheres approximation. In this work, we explore the possibility of adding the small-angle neutron scattering (SANS) process for nanodiamonds to NCrystal, a library that enables calculations for Monte Carlo simulations of neutrons in polycrystalline materials and powders. This approach aims to describe the scattering process also at neutron wavelengths below the diamond Bragg cutoff where simple models usually struggle. The extension relies on modeling the SANS process through the fitting of experimental data as well as theoretical inputs. The code can then be coupled with an existing simulation framework, such as McStas, and benchmarked in different setups. We tested the plugin for two properties of diamond powder nanoparticles: the backward reflection of very cold neutrons and the quasispecular reflections of cold neutrons. The validation of this simulation tool is intended to pave the way for the design of the beam extraction system for a future high-intensity cold neutron moderator at the European Spallation Source.