Parameter-free prediction of irradiation defect structures in tungsten at room temperature using stochastic cluster dynamics

TL;DR

This paper introduces a parameter-free mesoscale model that predicts irradiation defect structures in tungsten, effectively bridging atomistic simulations and experimental microstructure data without adjustable parameters.

Contribution

The work presents a novel, parameter-free mesoscale model that integrates atomistic defect physics with defect kinetics over long timescales, validated against experimental data.

Findings

Excellent agreement between predictions and experiments on defect densities.

Accurate prediction of defect cluster sizes in tungsten.

Model bridges atomistic simulations with experimental microstructure measurements.

Abstract

The foundations of irradiation damage theory were laid in the 1950s and 60s within the framework of chemical reaction kinetics. While helpful to analyze qualitative aspects of irradiation damage, the theory contained gaps that delayed its implementation and applicability as a predictive tool. The advent of computer simulations with atomistic resolution in the 80s and 90s revealed a series of mechanisms that have proved essential to understand key aspects of irradiation damage in crystalline solids. However, we still lack a comprehensive model that can connect atomic-level defect physics with experimental measurements of quantitative features of the irradiated microstructure. In this work, we present a mesoscale model that draws from our improved understanding of irradiation damage processes collected over the last few decades, bridging knowledge gained from our most sophisticated atomistic simulations with defect kinetics taking place over time scales many orders of magnitude larger than atomic interaction times. Importantly, the model contains no adjustable parameters and combines several essential pieces of irradiation damage physics: each playing an irreplaceable role in the context of the full model but of limited utility if considered in isolation. Crucially, we carry out a set of experiments carefully designed to isolate the key irradiation damage variables and facilitate validation. Using tungsten as a model material, we find exceptionally good agreement between our numerical predictions and experimental measurements of defect densities and defect cluster sizes.