Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K

Autores
Xu, S.; Noguere, G.; Desgranges, L.; Marquez Damian, Jose Ignacio
Año de publicación
2021
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The neutron transport in nuclear fuels depends on the crystalline structure of materials when neutron energies lie below a few eV. For that purpose, the theoretical formalism that describes the neutron elastic and inelastic scatterings by crystals has been implemented in the CINEL processing tool in order to provide temperature-dependent neutron cross sections usable by the Monte-Carlo code TRIPOLI4®. The performances of the Monte-Carlo calculations are illustrated with the analysis of neutron powder diffraction data on UO2 measured up to 1664 K with the D4 and D20 diffractometers of the Institute Laue–Langevin (Grenoble, France). The comparison of the experimental and simulated pair distribution functions confirms the unusual decrease of the U–O atomic distances with increasing temperature when an ideal fluorite structure (Fm3̄m space group) with harmonic atomic vibrations is assumed over the full temperature range. The flexibility of the CINEL code allowed to explore disorder or anharmonic oxygen vibrations in the Fm3̄m space group by using either a four-site model with a relaxation term or a structure factor equation with a non-zero anharmonic third-cumulant coefficient. As none of these models succeeded to improve the agreement with the experiments, recent works that propose other local crystalline symmetries for UO2 at elevated temperatures were investigated with the CINEL code. The case of the Pa3̄ symmetry is briefly discussed in this paper.
Fil: Xu, S.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; Francia
Fil: Noguere, G.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; Francia
Fil: Desgranges, L.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; Francia
Fil: Marquez Damian, Jose Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
Materia
MONTE-CARLO SIMULATION
NEUTRON DIFFRACTION
PHONON DENSITY OF STATES
URANIUM DIOXIDE
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/153160

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spelling Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 KXu, S.Noguere, G.Desgranges, L.Marquez Damian, Jose IgnacioMONTE-CARLO SIMULATIONNEUTRON DIFFRACTIONPHONON DENSITY OF STATESURANIUM DIOXIDEhttps://purl.org/becyt/ford/2.3https://purl.org/becyt/ford/2The neutron transport in nuclear fuels depends on the crystalline structure of materials when neutron energies lie below a few eV. For that purpose, the theoretical formalism that describes the neutron elastic and inelastic scatterings by crystals has been implemented in the CINEL processing tool in order to provide temperature-dependent neutron cross sections usable by the Monte-Carlo code TRIPOLI4®. The performances of the Monte-Carlo calculations are illustrated with the analysis of neutron powder diffraction data on UO2 measured up to 1664 K with the D4 and D20 diffractometers of the Institute Laue–Langevin (Grenoble, France). The comparison of the experimental and simulated pair distribution functions confirms the unusual decrease of the U–O atomic distances with increasing temperature when an ideal fluorite structure (Fm3̄m space group) with harmonic atomic vibrations is assumed over the full temperature range. The flexibility of the CINEL code allowed to explore disorder or anharmonic oxygen vibrations in the Fm3̄m space group by using either a four-site model with a relaxation term or a structure factor equation with a non-zero anharmonic third-cumulant coefficient. As none of these models succeeded to improve the agreement with the experiments, recent works that propose other local crystalline symmetries for UO2 at elevated temperatures were investigated with the CINEL code. The case of the Pa3̄ symmetry is briefly discussed in this paper.Fil: Xu, S.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; FranciaFil: Noguere, G.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; FranciaFil: Desgranges, L.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; FranciaFil: Marquez Damian, Jose Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; ArgentinaElsevier Science2021-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/153160Xu, S.; Noguere, G.; Desgranges, L.; Marquez Damian, Jose Ignacio; Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K; Elsevier Science; Nuclear Instruments and Methods in Physics Research A: Accelerators, Spectrometers, Detectors and Associated Equipament; 1002; 6-2021; 1-140168-9002CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.nima.2021.165251info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0168900221002357info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:55:15Zoai:ri.conicet.gov.ar:11336/153160instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:55:15.455CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K
title Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K
spellingShingle Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K
Xu, S.
MONTE-CARLO SIMULATION
NEUTRON DIFFRACTION
PHONON DENSITY OF STATES
URANIUM DIOXIDE
title_short Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K
title_full Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K
title_fullStr Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K
title_full_unstemmed Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K
title_sort Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K
dc.creator.none.fl_str_mv Xu, S.
Noguere, G.
Desgranges, L.
Marquez Damian, Jose Ignacio
author Xu, S.
author_facet Xu, S.
Noguere, G.
Desgranges, L.
Marquez Damian, Jose Ignacio
author_role author
author2 Noguere, G.
Desgranges, L.
Marquez Damian, Jose Ignacio
author2_role author
author
author
dc.subject.none.fl_str_mv MONTE-CARLO SIMULATION
NEUTRON DIFFRACTION
PHONON DENSITY OF STATES
URANIUM DIOXIDE
topic MONTE-CARLO SIMULATION
NEUTRON DIFFRACTION
PHONON DENSITY OF STATES
URANIUM DIOXIDE
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.3
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv The neutron transport in nuclear fuels depends on the crystalline structure of materials when neutron energies lie below a few eV. For that purpose, the theoretical formalism that describes the neutron elastic and inelastic scatterings by crystals has been implemented in the CINEL processing tool in order to provide temperature-dependent neutron cross sections usable by the Monte-Carlo code TRIPOLI4®. The performances of the Monte-Carlo calculations are illustrated with the analysis of neutron powder diffraction data on UO2 measured up to 1664 K with the D4 and D20 diffractometers of the Institute Laue–Langevin (Grenoble, France). The comparison of the experimental and simulated pair distribution functions confirms the unusual decrease of the U–O atomic distances with increasing temperature when an ideal fluorite structure (Fm3̄m space group) with harmonic atomic vibrations is assumed over the full temperature range. The flexibility of the CINEL code allowed to explore disorder or anharmonic oxygen vibrations in the Fm3̄m space group by using either a four-site model with a relaxation term or a structure factor equation with a non-zero anharmonic third-cumulant coefficient. As none of these models succeeded to improve the agreement with the experiments, recent works that propose other local crystalline symmetries for UO2 at elevated temperatures were investigated with the CINEL code. The case of the Pa3̄ symmetry is briefly discussed in this paper.
Fil: Xu, S.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; Francia
Fil: Noguere, G.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; Francia
Fil: Desgranges, L.. Commissariat à l'énergie atomique et aux énergies alternatives. Institut de REcherche sur les Systèmes Nucléaires pour la production d’Energie bas carbone; Francia
Fil: Marquez Damian, Jose Ignacio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Patagonia Norte; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Bariloche; Argentina
description The neutron transport in nuclear fuels depends on the crystalline structure of materials when neutron energies lie below a few eV. For that purpose, the theoretical formalism that describes the neutron elastic and inelastic scatterings by crystals has been implemented in the CINEL processing tool in order to provide temperature-dependent neutron cross sections usable by the Monte-Carlo code TRIPOLI4®. The performances of the Monte-Carlo calculations are illustrated with the analysis of neutron powder diffraction data on UO2 measured up to 1664 K with the D4 and D20 diffractometers of the Institute Laue–Langevin (Grenoble, France). The comparison of the experimental and simulated pair distribution functions confirms the unusual decrease of the U–O atomic distances with increasing temperature when an ideal fluorite structure (Fm3̄m space group) with harmonic atomic vibrations is assumed over the full temperature range. The flexibility of the CINEL code allowed to explore disorder or anharmonic oxygen vibrations in the Fm3̄m space group by using either a four-site model with a relaxation term or a structure factor equation with a non-zero anharmonic third-cumulant coefficient. As none of these models succeeded to improve the agreement with the experiments, recent works that propose other local crystalline symmetries for UO2 at elevated temperatures were investigated with the CINEL code. The case of the Pa3̄ symmetry is briefly discussed in this paper.
publishDate 2021
dc.date.none.fl_str_mv 2021-06
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/153160
Xu, S.; Noguere, G.; Desgranges, L.; Marquez Damian, Jose Ignacio; Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K; Elsevier Science; Nuclear Instruments and Methods in Physics Research A: Accelerators, Spectrometers, Detectors and Associated Equipament; 1002; 6-2021; 1-14
0168-9002
CONICET Digital
CONICET
url http://hdl.handle.net/11336/153160
identifier_str_mv Xu, S.; Noguere, G.; Desgranges, L.; Marquez Damian, Jose Ignacio; Atomic scale Monte-Carlo simulations of neutron diffraction experiments on stoichiometric uranium dioxide up to 1664 K; Elsevier Science; Nuclear Instruments and Methods in Physics Research A: Accelerators, Spectrometers, Detectors and Associated Equipament; 1002; 6-2021; 1-14
0168-9002
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1016/j.nima.2021.165251
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0168900221002357
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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