Pair distribution function analysis of neutron-irradiated silicon carbide

David J. Sprouster; Lance L. Snead; Eric Dooryhee; Sanjit K. Ghose; Takaaki Koyanagi; Yutai Katoh

doi:10.1016/j.jnucmat.2019.151798

Pair distribution function analysis of neutron-irradiated silicon carbide

David J. Sprouster, Lance L. Snead, Eric Dooryhee, Sanjit K. Ghose, Takaaki Koyanagi, Yutai Katoh

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Abstract

We have employed x-ray total scattering to investigate the structure of polycrystalline 3C-silicon carbide following neutron irradiation. The structure as a function of irradiation temperature and dose was quantified by analyzing pair distribution functions. Although the SiC matrix retains its crystal structure after irradiation, a significant increase in the diffuse scattering component is observable indicating that neutron irradiation leads to changes in both the short- and medium-range order. These changes include both an irradiation dose- and temperature-dependent increase in the vacancy concentration leading to an increase in the Si and C atomic displacement parameters. A dose-dependent decrease in the size of defect free material is also quantified from the structural refinements due to an increase in the number of defects and defect clusters. Evidence of additional correlations in the short-range order (up to ∼4 Å) from differential pair distribution function analysis indicate that combinations of atomistic defects including anti-site defects, vacancies and defect clusters are present after these irradiation conditions. Such structural information will be valuable for direct comparison of experimental and simulated atomic structures of irradiated silicon carbide.

Original language	English
Article number	151798
Journal	Journal of Nuclear Materials
Volume	527
DOIs	https://doi.org/10.1016/j.jnucmat.2019.151798
State	Published - Dec 15 2019

Funding

This work was carried out as a part of a Nuclear Energy Enabling Technology project at BNL and supported by the U.S. Department of Energy, Office of Nuclear Energy (DOE-NE) . This research used the X-ray Powder Diffraction beamline at the National Synchrotron Light Source-II, a U.S. Department of Energy, Office of Science User Facility, Contract No. DESC0012704 operated for the Department of Energy Office of Science by Brookhaven National Laboratory under Contract No. DESC0012704. The experiments and analysis were also supported by the DOE Office of Fusion Energy Sciences under contract DE-AC05-00OR22725 with UT-Battelle LLC and DE-SC0018322 with the Research Foundation for the State University of New York at Stony Brook. The research is also supported in part by the High Flux Isotope Reactor, which is sponsored by the DOE Office of Basic Energy Sciences .

Funders	Funder number
DOE Office of Basic Energy Sciences
DOE Office of Fusion Energy Sciences	DE-AC05-00OR22725
DOE-NE
Department of Energy Office of Science
UT-Battelle LLC	DE-SC0018322
U.S. Department of Energy
Office of Science	DESC0012704
Office of Nuclear Energy
Brookhaven National Laboratory

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title = "Pair distribution function analysis of neutron-irradiated silicon carbide",

abstract = "We have employed x-ray total scattering to investigate the structure of polycrystalline 3C-silicon carbide following neutron irradiation. The structure as a function of irradiation temperature and dose was quantified by analyzing pair distribution functions. Although the SiC matrix retains its crystal structure after irradiation, a significant increase in the diffuse scattering component is observable indicating that neutron irradiation leads to changes in both the short- and medium-range order. These changes include both an irradiation dose- and temperature-dependent increase in the vacancy concentration leading to an increase in the Si and C atomic displacement parameters. A dose-dependent decrease in the size of defect free material is also quantified from the structural refinements due to an increase in the number of defects and defect clusters. Evidence of additional correlations in the short-range order (up to ∼4 {\AA}) from differential pair distribution function analysis indicate that combinations of atomistic defects including anti-site defects, vacancies and defect clusters are present after these irradiation conditions. Such structural information will be valuable for direct comparison of experimental and simulated atomic structures of irradiated silicon carbide.",

author = "Sprouster, {David J.} and Snead, {Lance L.} and Eric Dooryhee and Ghose, {Sanjit K.} and Takaaki Koyanagi and Yutai Katoh",

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AU - Sprouster, David J.

AU - Snead, Lance L.

AU - Dooryhee, Eric

AU - Ghose, Sanjit K.

AU - Koyanagi, Takaaki

AU - Katoh, Yutai

PY - 2019/12/15

Y1 - 2019/12/15

N2 - We have employed x-ray total scattering to investigate the structure of polycrystalline 3C-silicon carbide following neutron irradiation. The structure as a function of irradiation temperature and dose was quantified by analyzing pair distribution functions. Although the SiC matrix retains its crystal structure after irradiation, a significant increase in the diffuse scattering component is observable indicating that neutron irradiation leads to changes in both the short- and medium-range order. These changes include both an irradiation dose- and temperature-dependent increase in the vacancy concentration leading to an increase in the Si and C atomic displacement parameters. A dose-dependent decrease in the size of defect free material is also quantified from the structural refinements due to an increase in the number of defects and defect clusters. Evidence of additional correlations in the short-range order (up to ∼4 Å) from differential pair distribution function analysis indicate that combinations of atomistic defects including anti-site defects, vacancies and defect clusters are present after these irradiation conditions. Such structural information will be valuable for direct comparison of experimental and simulated atomic structures of irradiated silicon carbide.

AB - We have employed x-ray total scattering to investigate the structure of polycrystalline 3C-silicon carbide following neutron irradiation. The structure as a function of irradiation temperature and dose was quantified by analyzing pair distribution functions. Although the SiC matrix retains its crystal structure after irradiation, a significant increase in the diffuse scattering component is observable indicating that neutron irradiation leads to changes in both the short- and medium-range order. These changes include both an irradiation dose- and temperature-dependent increase in the vacancy concentration leading to an increase in the Si and C atomic displacement parameters. A dose-dependent decrease in the size of defect free material is also quantified from the structural refinements due to an increase in the number of defects and defect clusters. Evidence of additional correlations in the short-range order (up to ∼4 Å) from differential pair distribution function analysis indicate that combinations of atomistic defects including anti-site defects, vacancies and defect clusters are present after these irradiation conditions. Such structural information will be valuable for direct comparison of experimental and simulated atomic structures of irradiated silicon carbide.

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Pair distribution function analysis of neutron-irradiated silicon carbide

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