Issues in the ab-initio assessment of hcp transition metals self-diffusion

Autores
Pasianot, Roberto Cesar; Perez, Rodolfo Ariel
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Electronic structure techniques,asembodied in the SIESTA code, are presently used for assessing self-diffusion in the hcp transition metals Zr and Ti. Several issues pertaining to this apparently hard caseand not routinely found in the literature, are touched upon, a partial list including: (i) the suitability of available pseudopotentials, (ii) the need to employ fine space grids for the numerical integrations, (iii) the need of a rather large basis set, (iv) the reliability of the simulation cell size and boundary conditions, etc. All of which affect the precision of the magnitudes to be evaluated, namely, in theframe work of transition state theory and assuming a standard vacancy mechanism, formation energyand entropy, migration energies, and attempt frequencies.
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina
Fil: Perez, Rodolfo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina
Materia
DIFFUSION
AB INITIO
ZIRCONIUM
TITANIUM
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:11336/269128
Acceder
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spelling Issues in the ab-initio assessment of hcp transition metals self-diffusionPasianot, Roberto CesarPerez, Rodolfo ArielDIFFUSIONAB INITIOZIRCONIUMTITANIUMhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1https://purl.org/becyt/ford/2.5https://purl.org/becyt/ford/2Electronic structure techniques,asembodied in the SIESTA code, are presently used for assessing self-diffusion in the hcp transition metals Zr and Ti. Several issues pertaining to this apparently hard caseand not routinely found in the literature, are touched upon, a partial list including: (i) the suitability of available pseudopotentials, (ii) the need to employ fine space grids for the numerical integrations, (iii) the need of a rather large basis set, (iv) the reliability of the simulation cell size and boundary conditions, etc. All of which affect the precision of the magnitudes to be evaluated, namely, in theframe work of transition state theory and assuming a standard vacancy mechanism, formation energyand entropy, migration energies, and attempt frequencies.Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); ArgentinaFil: Perez, Rodolfo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); ArgentinaElsevier Science2012-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/269128Pasianot, Roberto Cesar; Perez, Rodolfo Ariel; Issues in the ab-initio assessment of hcp transition metals self-diffusion; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3298-33000921-4526CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/abs/pii/S0921452611012853info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2011.12.092info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:56:14Zoai:ri.conicet.gov.ar:11336/269128instacron: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:34982025-09-03 09:56:14.32CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Issues in the ab-initio assessment of hcp transition metals self-diffusion
title Issues in the ab-initio assessment of hcp transition metals self-diffusion
spellingShingle Issues in the ab-initio assessment of hcp transition metals self-diffusion
Pasianot, Roberto Cesar
DIFFUSION
AB INITIO
ZIRCONIUM
TITANIUM
title_short Issues in the ab-initio assessment of hcp transition metals self-diffusion
title_full Issues in the ab-initio assessment of hcp transition metals self-diffusion
title_fullStr Issues in the ab-initio assessment of hcp transition metals self-diffusion
title_full_unstemmed Issues in the ab-initio assessment of hcp transition metals self-diffusion
title_sort Issues in the ab-initio assessment of hcp transition metals self-diffusion
dc.creator.none.fl_str_mv Pasianot, Roberto Cesar
Perez, Rodolfo Ariel
author Pasianot, Roberto Cesar
author_facet Pasianot, Roberto Cesar
Perez, Rodolfo Ariel
author_role author
author2 Perez, Rodolfo Ariel
author2_role author
dc.subject.none.fl_str_mv DIFFUSION
AB INITIO
ZIRCONIUM
TITANIUM
topic DIFFUSION
AB INITIO
ZIRCONIUM
TITANIUM
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/2.5
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Electronic structure techniques,asembodied in the SIESTA code, are presently used for assessing self-diffusion in the hcp transition metals Zr and Ti. Several issues pertaining to this apparently hard caseand not routinely found in the literature, are touched upon, a partial list including: (i) the suitability of available pseudopotentials, (ii) the need to employ fine space grids for the numerical integrations, (iii) the need of a rather large basis set, (iv) the reliability of the simulation cell size and boundary conditions, etc. All of which affect the precision of the magnitudes to be evaluated, namely, in theframe work of transition state theory and assuming a standard vacancy mechanism, formation energyand entropy, migration energies, and attempt frequencies.
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina
Fil: Perez, Rodolfo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica. Gerencia del Área de Energía Nuclear. Unidad de Actividad de Materiales (CAC); Argentina
description Electronic structure techniques,asembodied in the SIESTA code, are presently used for assessing self-diffusion in the hcp transition metals Zr and Ti. Several issues pertaining to this apparently hard caseand not routinely found in the literature, are touched upon, a partial list including: (i) the suitability of available pseudopotentials, (ii) the need to employ fine space grids for the numerical integrations, (iii) the need of a rather large basis set, (iv) the reliability of the simulation cell size and boundary conditions, etc. All of which affect the precision of the magnitudes to be evaluated, namely, in theframe work of transition state theory and assuming a standard vacancy mechanism, formation energyand entropy, migration energies, and attempt frequencies.
publishDate 2012
dc.date.none.fl_str_mv 2012-08
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/11336/269128
Pasianot, Roberto Cesar; Perez, Rodolfo Ariel; Issues in the ab-initio assessment of hcp transition metals self-diffusion; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3298-3300
0921-4526
CONICET Digital
CONICET
url http://hdl.handle.net/11336/269128
identifier_str_mv Pasianot, Roberto Cesar; Perez, Rodolfo Ariel; Issues in the ab-initio assessment of hcp transition metals self-diffusion; Elsevier Science; Physica B: Condensed Matter; 407; 16; 8-2012; 3298-3300
0921-4526
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/abs/pii/S0921452611012853
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.physb.2011.12.092
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
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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score 13.13397

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