Computational study of protactinium incorporation effects in Th and Th compounds

Autores
Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Protactinium contamination is a mayor issue in the thorium fuel cycle. We investigate, in this work, the consequences of Pa incorporation in vacancy defects and interstitials in Th, ThC and ThN. We calculate charge transfers and lattice distortions due to these incorporations as well as migration paths and energies involved in the diffusion of Pa.
Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Materia
FIRST-PRINCIPLE CALCULATIONS
INCORPORATION ENERGIES
MIGRATION ENERGIES
PROTACTINIUM
TH COMPOUNDS
THORIUM
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/146316
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/146316
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Computational study of protactinium incorporation effects in Th and Th compoundsPerez Daroca, Diego RaulLlois, Ana MariaMosca, Hugo OsvaldoFIRST-PRINCIPLE CALCULATIONSINCORPORATION ENERGIESMIGRATION ENERGIESPROTACTINIUMTH COMPOUNDSTHORIUMhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Protactinium contamination is a mayor issue in the thorium fuel cycle. We investigate, in this work, the consequences of Pa incorporation in vacancy defects and interstitials in Th, ThC and ThN. We calculate charge transfers and lattice distortions due to these incorporations as well as migration paths and energies involved in the diffusion of Pa.Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; ArgentinaFil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; ArgentinaFil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaKorean Nuclear Soc2020-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/146316Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Computational study of protactinium incorporation effects in Th and Th compounds; Korean Nuclear Soc; Nuclear Engineering And Technology; 52; 10; 10-2020; 2285-22891738-5733CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1738573319306527?via%3Dihubinfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.net.2020.03.017info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:09:12Zoai:ri.conicet.gov.ar:11336/146316instacron: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:34982025-10-22 12:09:13.119CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Computational study of protactinium incorporation effects in Th and Th compounds
title Computational study of protactinium incorporation effects in Th and Th compounds
spellingShingle Computational study of protactinium incorporation effects in Th and Th compounds
Perez Daroca, Diego Raul
FIRST-PRINCIPLE CALCULATIONS
INCORPORATION ENERGIES
MIGRATION ENERGIES
PROTACTINIUM
TH COMPOUNDS
THORIUM
title_short Computational study of protactinium incorporation effects in Th and Th compounds
title_full Computational study of protactinium incorporation effects in Th and Th compounds
title_fullStr Computational study of protactinium incorporation effects in Th and Th compounds
title_full_unstemmed Computational study of protactinium incorporation effects in Th and Th compounds
title_sort Computational study of protactinium incorporation effects in Th and Th compounds
dc.creator.none.fl_str_mv Perez Daroca, Diego Raul
Llois, Ana Maria
Mosca, Hugo Osvaldo
author Perez Daroca, Diego Raul
author_facet Perez Daroca, Diego Raul
Llois, Ana Maria
Mosca, Hugo Osvaldo
author_role author
author2 Llois, Ana Maria
Mosca, Hugo Osvaldo
author2_role author
author
dc.subject.none.fl_str_mv FIRST-PRINCIPLE CALCULATIONS
INCORPORATION ENERGIES
MIGRATION ENERGIES
PROTACTINIUM
TH COMPOUNDS
THORIUM
topic FIRST-PRINCIPLE CALCULATIONS
INCORPORATION ENERGIES
MIGRATION ENERGIES
PROTACTINIUM
TH COMPOUNDS
THORIUM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Protactinium contamination is a mayor issue in the thorium fuel cycle. We investigate, in this work, the consequences of Pa incorporation in vacancy defects and interstitials in Th, ThC and ThN. We calculate charge transfers and lattice distortions due to these incorporations as well as migration paths and energies involved in the diffusion of Pa.
Fil: Perez Daroca, Diego Raul. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Llois, Ana Maria. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina
Fil: Mosca, Hugo Osvaldo. Comisión Nacional de Energía Atómica. Centro Atómico Constituyentes. Gerencia de Investigación y Aplicaciones; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
description Protactinium contamination is a mayor issue in the thorium fuel cycle. We investigate, in this work, the consequences of Pa incorporation in vacancy defects and interstitials in Th, ThC and ThN. We calculate charge transfers and lattice distortions due to these incorporations as well as migration paths and energies involved in the diffusion of Pa.
publishDate 2020
dc.date.none.fl_str_mv 2020-10
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/11336/146316
Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Computational study of protactinium incorporation effects in Th and Th compounds; Korean Nuclear Soc; Nuclear Engineering And Technology; 52; 10; 10-2020; 2285-2289
1738-5733
CONICET Digital
CONICET
url http://hdl.handle.net/11336/146316
identifier_str_mv Perez Daroca, Diego Raul; Llois, Ana Maria; Mosca, Hugo Osvaldo; Computational study of protactinium incorporation effects in Th and Th compounds; Korean Nuclear Soc; Nuclear Engineering And Technology; 52; 10; 10-2020; 2285-2289
1738-5733
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S1738573319306527?via%3Dihub
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.net.2020.03.017
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Korean Nuclear Soc
publisher.none.fl_str_mv Korean Nuclear Soc
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
_version_ 1846782468906024960
score 12.982451

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