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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. 2014. "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 = 2014,
month = 1
}
  • Zirconia has been viewed as a material of exceptional resistance to amorphization by radiation damage, and was consequently proposed as a candidate to immobilize nuclear waste and serve as a 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 the 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 disjoint from each other and therefore represent a dilute damage that does not result in the loss of long-range structuralmore » 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.« less
  • 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 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.more » 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.« less
  • Deformed cubic-zirconia single crystals have been irradiation damage in cubic-zirconia in the high-voltage electron microscope at room temperature. Prismatic dislocation loops of extrinsic character grown on (111) planes as secondary radiation damage, preferentially along dislocations. At about 200 C, the loops grow much faster and instantaneously transform into dislocations with a a/2<110>-type Burgers vector.
  • Cubic yttria-stabilized zirconia (YSZ) can be used for nuclear applications as an inert matrix for actinide immobilization or transmutation. Indeed, the large amount of native oxygen vacancies leads to a high radiation tolerance of this material owing to defect recombination occurring in the atomic displacements cascades induced by fast neutron irradiation or ion implantations, as showed by Molecular dynamics (MD) simulations. Amorphization cannot be obtained in YSZ either by nuclear-collision or electronic-excitation damage, just like in urania. A kind of polygonization structure with slightly disoriented crystalline domains is obtained in both cases. In the first steps of damage, specific isolatedmore » point defects (like F+-type color centers) and point-defect clusters are produced by nuclear collisions with charged particles or neutrons. Further increase of damage leads to dislocation-loop formation, then to collapse of the dislocation network into a polygonization structure. For swift heavy ion irradiations, a similar polygonization structure is obtained above a threshold stopping power value of about 20-30 keV nm-1.« less