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
2021 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 549, article id 152887Article in journal (Refereed) Published
Abstract [en]
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.
Place, publisher, year, edition, pages
Elsevier BV , 2021. Vol. 549, article id 152887
Keywords [en]
Displacement cascades, Empirical potentials, Metallic alloys, Multivariate multiple regression analysis, Primary damage, Primary knock on atom, Radiation damage, Defects, Iron, Linear regression, Molecular dynamics, Morphology, Size distribution, High-energy ions, Interatomic potential, Multi variate analysis, Multiple linear regression analysis, Multiple regression analysis, Short range interactions, Threshold displacement energy, Multivariant analysis
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-305837DOI: 10.1016/j.jnucmat.2021.152887ISI: 000636186700001Scopus ID: 2-s2.0-85101643747OAI: oai:DiVA.org:kth-305837DiVA, id: diva2:1620418
Note
QC 20211215
2021-12-152021-12-152022-06-25Bibliographically approved