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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/153160
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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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1844613666828189696 |
score |
13.070432 |