Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations

Autores
Pasianot, Roberto Cesar
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
Materia
First-Principles Calculations
Hcp Metals
Sia Structure
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:11336/53102
Acceder
id CONICETDig_21b5df7414f8246ac787e6ec441294de
oai_identifier_str oai:ri.conicet.gov.ar:11336/53102
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Self-interstitials structure in the hcp metals: A further perspective from first-principles calculationsPasianot, Roberto CesarFirst-Principles CalculationsHcp MetalsSia Structurehttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; ArgentinaElsevier Science2016-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/53102Pasianot, Roberto Cesar; Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations; Elsevier Science; Journal of Nuclear Materials; 481; 12-2016; 147-1520022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2016.09.021info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516307917info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:47:55Zoai:ri.conicet.gov.ar:11336/53102instacron: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 09:47:55.399CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
title Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
spellingShingle Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
Pasianot, Roberto Cesar
First-Principles Calculations
Hcp Metals
Sia Structure
title_short Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
title_full Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
title_fullStr Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
title_full_unstemmed Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
title_sort Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations
dc.creator.none.fl_str_mv Pasianot, Roberto Cesar
author Pasianot, Roberto Cesar
author_facet Pasianot, Roberto Cesar
author_role author
dc.subject.none.fl_str_mv First-Principles Calculations
Hcp Metals
Sia Structure
topic First-Principles Calculations
Hcp Metals
Sia Structure
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
description We study the structure of several standard and non-standard self-interstitial configurations in a series of hcp metals, by using Density Functional Theory as embodied in the computer codes SIESTA and WIEN2k. The considered metals include Be, Mg, Ti, Zr, Co, Zn, and Cd, thus spanning the whole range of experimental c/a ratios, different kinds of bonding, and even magnetism (Co). The results show the importance of low symmetry configurations, closely related to the non-basal crowdion, in order to rationalize the experimental data on self-interstitial structure and migration.
publishDate 2016
dc.date.none.fl_str_mv 2016-12
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/11336/53102
Pasianot, Roberto Cesar; Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations; Elsevier Science; Journal of Nuclear Materials; 481; 12-2016; 147-152
0022-3115
CONICET Digital
CONICET
url http://hdl.handle.net/11336/53102
identifier_str_mv Pasianot, Roberto Cesar; Self-interstitials structure in the hcp metals: A further perspective from first-principles calculations; Elsevier Science; Journal of Nuclear Materials; 481; 12-2016; 147-152
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/doi/10.1016/j.jnucmat.2016.09.021
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311516307917
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
_version_ 1842268890335281152
score 13.13397

Publicaciones similares