Energetics and electronic structure of UAl4 with point defects
- Autores
- Kniznik, Laura; Alonso, Paula Regina; Gargano, Pablo Hugo; Rubiolo, Gerardo Hector
- Año de publicación
- 2015
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- UAl4 ideal and defect structures were studied within the framework of the Density Functional Theory. The structural and magnetic ordering of UAl4 in paramagnetic, ferromagnetic, and antiferromagnetic states have been investigated, within the collinear and non-collinear spin approximation, using the GGA model, as embedded in the program package VASP. An antiferromagnetic ð011Þ layer structure with spins aligned to the [010] direction was found to be energetically preferred. The analysis of density of states and bonding charge density point out that the bonding mechanism consists primarily of band mixing between the U 5f and Al 3p states. Supercells were built from UAl4 unit cells with the established magnetic structure. For those supercells we calculated the energy of formation of vacancies and antisite defects taking into account the existence of three distinct aluminum sites. Point defect formation energies, local lattice relaxations, as well as the defect induced magnetic ordering and electronic density redistribution, are discussed. It is shown that antiferromagnetism is locally broken. Al antisites and U antisites in Al 4e Wyckoff positions are the constitutional point defects in Al-rich and U-rich oI20 UAl4, respectively. In this way we have presented here the first set of data which makes it possible to discuss and quantify the point defects concentrations in the experimental composition range for existence of this uranium aluminide.
Fil: Kniznik, Laura. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Alonso, Paula Regina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; Argentina
Fil: Gargano, Pablo Hugo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Fil: Rubiolo, Gerardo Hector. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina - Materia
-
Actinide Materials And Compounds
Dft Calculations
Crystal Structure
Electronic Properties - 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:11336/41789
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Energetics and electronic structure of UAl4 with point defectsKniznik, LauraAlonso, Paula ReginaGargano, Pablo HugoRubiolo, Gerardo HectorActinide Materials And CompoundsDft CalculationsCrystal StructureElectronic Propertieshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1UAl4 ideal and defect structures were studied within the framework of the Density Functional Theory. The structural and magnetic ordering of UAl4 in paramagnetic, ferromagnetic, and antiferromagnetic states have been investigated, within the collinear and non-collinear spin approximation, using the GGA model, as embedded in the program package VASP. An antiferromagnetic ð011Þ layer structure with spins aligned to the [010] direction was found to be energetically preferred. The analysis of density of states and bonding charge density point out that the bonding mechanism consists primarily of band mixing between the U 5f and Al 3p states. Supercells were built from UAl4 unit cells with the established magnetic structure. For those supercells we calculated the energy of formation of vacancies and antisite defects taking into account the existence of three distinct aluminum sites. Point defect formation energies, local lattice relaxations, as well as the defect induced magnetic ordering and electronic density redistribution, are discussed. It is shown that antiferromagnetism is locally broken. Al antisites and U antisites in Al 4e Wyckoff positions are the constitutional point defects in Al-rich and U-rich oI20 UAl4, respectively. In this way we have presented here the first set of data which makes it possible to discuss and quantify the point defects concentrations in the experimental composition range for existence of this uranium aluminide.Fil: Kniznik, Laura. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Alonso, Paula Regina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; ArgentinaFil: Gargano, Pablo Hugo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaFil: Rubiolo, Gerardo Hector. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier Science2015-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/41789Kniznik, Laura; Alonso, Paula Regina; Gargano, Pablo Hugo; Rubiolo, Gerardo Hector; Energetics and electronic structure of UAl4 with point defects; Elsevier Science; Journal of Nuclear Materials; 466; 8-2015; 539-5500022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311515301859info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2015.08.049info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:00:50Zoai:ri.conicet.gov.ar:11336/41789instacron: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 10:00:50.613CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Energetics and electronic structure of UAl4 with point defects |
title |
Energetics and electronic structure of UAl4 with point defects |
spellingShingle |
Energetics and electronic structure of UAl4 with point defects Kniznik, Laura Actinide Materials And Compounds Dft Calculations Crystal Structure Electronic Properties |
title_short |
Energetics and electronic structure of UAl4 with point defects |
title_full |
Energetics and electronic structure of UAl4 with point defects |
title_fullStr |
Energetics and electronic structure of UAl4 with point defects |
title_full_unstemmed |
Energetics and electronic structure of UAl4 with point defects |
title_sort |
Energetics and electronic structure of UAl4 with point defects |
dc.creator.none.fl_str_mv |
Kniznik, Laura Alonso, Paula Regina Gargano, Pablo Hugo Rubiolo, Gerardo Hector |
author |
Kniznik, Laura |
author_facet |
Kniznik, Laura Alonso, Paula Regina Gargano, Pablo Hugo Rubiolo, Gerardo Hector |
author_role |
author |
author2 |
Alonso, Paula Regina Gargano, Pablo Hugo Rubiolo, Gerardo Hector |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
Actinide Materials And Compounds Dft Calculations Crystal Structure Electronic Properties |
topic |
Actinide Materials And Compounds Dft Calculations Crystal Structure Electronic Properties |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
UAl4 ideal and defect structures were studied within the framework of the Density Functional Theory. The structural and magnetic ordering of UAl4 in paramagnetic, ferromagnetic, and antiferromagnetic states have been investigated, within the collinear and non-collinear spin approximation, using the GGA model, as embedded in the program package VASP. An antiferromagnetic ð011Þ layer structure with spins aligned to the [010] direction was found to be energetically preferred. The analysis of density of states and bonding charge density point out that the bonding mechanism consists primarily of band mixing between the U 5f and Al 3p states. Supercells were built from UAl4 unit cells with the established magnetic structure. For those supercells we calculated the energy of formation of vacancies and antisite defects taking into account the existence of three distinct aluminum sites. Point defect formation energies, local lattice relaxations, as well as the defect induced magnetic ordering and electronic density redistribution, are discussed. It is shown that antiferromagnetism is locally broken. Al antisites and U antisites in Al 4e Wyckoff positions are the constitutional point defects in Al-rich and U-rich oI20 UAl4, respectively. In this way we have presented here the first set of data which makes it possible to discuss and quantify the point defects concentrations in the experimental composition range for existence of this uranium aluminide. Fil: Kniznik, Laura. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; Argentina Fil: Alonso, Paula Regina. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Comisión Nacional de Energía Atómica; Argentina Fil: Gargano, Pablo Hugo. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina Fil: Rubiolo, Gerardo Hector. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina |
description |
UAl4 ideal and defect structures were studied within the framework of the Density Functional Theory. The structural and magnetic ordering of UAl4 in paramagnetic, ferromagnetic, and antiferromagnetic states have been investigated, within the collinear and non-collinear spin approximation, using the GGA model, as embedded in the program package VASP. An antiferromagnetic ð011Þ layer structure with spins aligned to the [010] direction was found to be energetically preferred. The analysis of density of states and bonding charge density point out that the bonding mechanism consists primarily of band mixing between the U 5f and Al 3p states. Supercells were built from UAl4 unit cells with the established magnetic structure. For those supercells we calculated the energy of formation of vacancies and antisite defects taking into account the existence of three distinct aluminum sites. Point defect formation energies, local lattice relaxations, as well as the defect induced magnetic ordering and electronic density redistribution, are discussed. It is shown that antiferromagnetism is locally broken. Al antisites and U antisites in Al 4e Wyckoff positions are the constitutional point defects in Al-rich and U-rich oI20 UAl4, respectively. In this way we have presented here the first set of data which makes it possible to discuss and quantify the point defects concentrations in the experimental composition range for existence of this uranium aluminide. |
publishDate |
2015 |
dc.date.none.fl_str_mv |
2015-08 |
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/11336/41789 Kniznik, Laura; Alonso, Paula Regina; Gargano, Pablo Hugo; Rubiolo, Gerardo Hector; Energetics and electronic structure of UAl4 with point defects; Elsevier Science; Journal of Nuclear Materials; 466; 8-2015; 539-550 0022-3115 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/41789 |
identifier_str_mv |
Kniznik, Laura; Alonso, Paula Regina; Gargano, Pablo Hugo; Rubiolo, Gerardo Hector; Energetics and electronic structure of UAl4 with point defects; Elsevier Science; Journal of Nuclear Materials; 466; 8-2015; 539-550 0022-3115 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/S0022311515301859 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2015.08.049 |
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 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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13.070432 |