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Title: High-energy radiation damage in zirconia: modeling results

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 account of electronic energy losses. We nd 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.

Authors:
 [1];  [2];  [3];  [4];  [4];  [5];  [1];  [1]
  1. Queen Mary, University of London
  2. Pacific Northwest National Laboratory (PNNL)
  3. ORNL
  4. Daresbury Laboratory, UK
  5. University of Helsinki
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1121817
DOE Contract Number:
DE-AC05-00OR22725
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 8
Country of Publication:
United States
Language:
English
Subject:
Zirconia; molecular dynamics; electronic energy loss

Citation Formats

Zarkadoula, Evangelia, Devanathan, Ram, Weber, William J, Seaton, M, Todorov, I T, Nordlund, Kai, Dove, Martin T, and Trachenko, Kostya. High-energy radiation damage in zirconia: modeling results. United States: N. p., 2014. Web. doi:10.1063/1.4866989.
Zarkadoula, Evangelia, Devanathan, Ram, Weber, William J, Seaton, M, Todorov, I T, Nordlund, Kai, Dove, Martin T, & Trachenko, Kostya. High-energy radiation damage in zirconia: modeling results. United States. doi:10.1063/1.4866989.
Zarkadoula, Evangelia, Devanathan, Ram, Weber, William J, Seaton, M, Todorov, I T, Nordlund, Kai, Dove, Martin T, and Trachenko, Kostya. Wed . "High-energy radiation damage in zirconia: modeling results". United States. doi:10.1063/1.4866989.
@article{osti_1121817,
title = {High-energy radiation damage in zirconia: modeling results},
author = {Zarkadoula, Evangelia and Devanathan, Ram and Weber, William J and Seaton, M and Todorov, I T and Nordlund, Kai and Dove, Martin T and Trachenko, Kostya},
abstractNote = {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 account of electronic energy losses. We nd 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.},
doi = {10.1063/1.4866989},
journal = {Journal of Applied Physics},
number = 8,
volume = 115,
place = {United States},
year = {Wed Jan 01 00:00:00 EST 2014},
month = {Wed Jan 01 00:00:00 EST 2014}
}