Modelling the primary damage in Fe and W: influence of the short-range interactions on the cascade properties: Part 2 – multivariate multiple linear regression analysis of displacement cascades

Highlights: • Multivariate multiple regression analysis on a large cascade database • The cascade early morphology has a significant impact on the primary damage • The choice of potential has a larger effect on the number of mono vacancies than on the total number of defects • The number of defects predicted by the potentials for each element agrees with one another within a 50% margin. • All potentials predict similar SIA cluster sizes and vacancy cluster sizes that differ by a factor two at the most. • Potentials for Fe predict a larger fraction of vacancies in clusters, whereas potentials for W predict the opposite • Soft potentials produce cascades which are less spherical, with more defects as well as more clusters. Neutrons and high energy ions create displacement cascades in materials, which have been simulated using Molecular Dynamics, for many decades now. The breakthrough of this work is to explore in a large statistics of more than 7000 cascades the relation between early cascade morphology and the final primary damage using a multivariate multiple regression analysis. For two energies in Fe and W, the total number of defects, the number of SIA and vacancy clusters and their full size distributions have been characterized using a multivariate multiple linear regression analysis based on 7 descriptors of the primary damage and 3 morphology descriptors. We find that the combination of the volume and the sphericity is significant. This analysis highlights several cascade properties, among them, that the large and spherical cascades create less defects and in particular, less mono defects than small and fragmented ones. 13 interatomic potentials differing either by their equilibrium part or the way they were hardened have been included in this study and the multivariate analysis shows that the choice of potential has a limited influence on the total number of defects but a large one on the number of mono vacancies. On average, soft potentials create cascades of larger volume, smaller sphericity and producing more defects than hard potentials. Finally, the formation of vacancy clusters is different in Fe than in W. In Fe, the fraction of vacancies in clusters is larger than that of SIAs and larger vacancy clusters are created than SIA clusters. In W, it is the opposite. The reasons are the differences of stopping power and threshold displacement energies, which result in different spatial distributions of open volumes that form during the expansion stage of the cascade.