Molecular dynamics simulations of neutron induced collision cascades in Zr - statistical modelling of irradiation damage and potential applications

TL;DR

This paper uses molecular dynamics simulations to model neutron-induced collision cascades in zirconium, developing a statistical generative model to predict defect distributions for irradiation damage analysis.

Contribution

It introduces a hierarchical stochastic model of collision cascades based on MD simulation data, enabling efficient generation of defect distributions for irradiation damage studies.

Findings

Developed a generative model of collision cascades

Analyzed defect production statistics and distributions

Provided data for multi-scale irradiation damage modeling

Abstract

Understanding the nature of irradiation damage often requires a multi-scale and multi-physics approach, i.e. it requires a significant amount of information from experiments, simulations and phenomenological models. This paper focuses on the initial stages of irradiation damage, namely neutron-induced displacement cascades in zirconium, as nuclear-grade zirconium alloys are widely used in fuel assemblies. We provide results of large-scale molecular dynamics (MD) simulations based on existing inter-atomic potentials and the two-temperature model to include the effect of electron-phonon coupling. Our data can be used directly in higher scale methods. Furthermore, we analysed summary statistics associated with defect production, such as the number of defects produced, their distribution and the size of clusters. As a result, we have developed a generative model of collision cascades. The model is hierarchical, as well as stochastic, i.e. it includes the variance of the considered features. This development had three main objectives: to establish a sufficient descriptor of a cascade, to develop an interpolator of data obtained from high-fidelity simulations, and to demonstrate that the statistical model of the data can generate representative distributions of primary irradiation defects. The results can be used to generate synthetic inputs for longer length- and time-scale models, as well as to build fast approximations relating dose, damage and irradiation conditions.