High-energy radiation damage in zirconia: modeling results

TL;DR

This study uses molecular dynamics simulations to investigate radiation damage in zirconia, revealing that despite many point defects, zirconia maintains structural integrity and resists amorphization, supporting its use in nuclear waste immobilization.

Contribution

The paper provides detailed modeling results showing how zirconia withstands radiation damage without becoming amorphous, highlighting the nature and distribution of defects involved.

Findings

Zirconia exhibits high resistance to amorphization despite defect formation.

Defects are mostly isolated, maintaining structural coherence.

Simulation results support zirconia's suitability for nuclear waste containment.

Abstract

Zirconia is viewed as a material of exceptional resistance to amorphization by radiation damage, and consequently proposed as a candidate to immobilize nuclear waste and serve as an inert nuclear fuel matrix. Here, we perform molecular dynamics simulations of radiation damage in zirconia in the range of 0.1-0.5 MeV energies with full account of electronic energy losses. We find that the lack of amorphizability co-exists with a large number of point defects and their clusters. These, importantly, are largely isolated from each other and therefore represent a dilute damage that does not result in the loss of long-range structural coherence and amorphization. We document the nature of these defects in detail, including their sizes, distribution and morphology, and discuss practical implications of using zirconia in intense radiation environments.