Description
NeuMATIX (NEUtron & MATerials Integrated eXpertise) bridges the gap between advanced material modeling and Monte Carlo ray tracing (MCRT) simulations. Traditionally, MCRT software requires a scattering kernel as input, often relying on simplified material representations that capture only a limited number of atomistic sites and symmetry rules from crystallographic data. While effective for some materials, this approach is insufficient for complex, disordered materials that exhibit diffuse scattering—a signature of structural disorder. To accurately model such materials, larger atomistic representations are required, incorporating off-lattice site atoms, rotational and translational dynamics of framework occupants, and temperature effects. By integrating software like Paradyse, which produces these detailed scattering kernels, with MCRT tools such as McVine, we can significantly enhance our understanding of disordered materials. This work demonstrates the potential of this approach using the total scattering instrument NOMAD. We explore how the scattering kernel generated by Paradyse, when input into a simulated NOMAD beamline, transforms the understanding of material behavior. In this talk, we will present our workflow for this integration and discuss the new insights it unlocks in the study of complex materials.
