On the determination of defect dipoles from atomistic simulations using periodic boundary conditions

Autores
Pasianot, Roberto Cesar
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
By solving the problem of a periodic distribution of point defects in general anisotropic media, we give an alternative, more direct proof, of the relatively recent procedure that extracts dipole tensors from the stress acting on the cell of atomistic simulations performed under periodic boundary conditions. Moreover, we show that naive superposition of individual defect fields is not a solution of the problem, though correction terms can be identified; as a byproduct, analysis of the latter allows us to reveal a spurious contribution to the elastic interaction energy as calculated in current literature procedures, that therefore must be subtracted in order to obtain correct results.
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín; Argentina
Materia
Dipole Tensor
Atomistic Simulation
Elastic Interaction
Pbc
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:11336/46985
Acceder
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network_name_str CONICET Digital (CONICET)
spelling On the determination of defect dipoles from atomistic simulations using periodic boundary conditionsPasianot, Roberto CesarDipole TensorAtomistic SimulationElastic InteractionPbchttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1By solving the problem of a periodic distribution of point defects in general anisotropic media, we give an alternative, more direct proof, of the relatively recent procedure that extracts dipole tensors from the stress acting on the cell of atomistic simulations performed under periodic boundary conditions. Moreover, we show that naive superposition of individual defect fields is not a solution of the problem, though correction terms can be identified; as a byproduct, analysis of the latter allows us to reveal a spurious contribution to the elastic interaction energy as calculated in current literature procedures, that therefore must be subtracted in order to obtain correct results.Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín; ArgentinaTaylor & Francis Ltd2016-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/46985Pasianot, Roberto Cesar; On the determination of defect dipoles from atomistic simulations using periodic boundary conditions; Taylor & Francis Ltd; Philosophical Magazine Letters; 96; 12; 11-2016; 447-4530950-0839CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1080/09500839.2016.1250965info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/09500839.2016.1250965info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:31:53Zoai:ri.conicet.gov.ar:11336/46985instacron: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 11:31:53.511CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv On the determination of defect dipoles from atomistic simulations using periodic boundary conditions
title On the determination of defect dipoles from atomistic simulations using periodic boundary conditions
spellingShingle On the determination of defect dipoles from atomistic simulations using periodic boundary conditions
Pasianot, Roberto Cesar
Dipole Tensor
Atomistic Simulation
Elastic Interaction
Pbc
title_short On the determination of defect dipoles from atomistic simulations using periodic boundary conditions
title_full On the determination of defect dipoles from atomistic simulations using periodic boundary conditions
title_fullStr On the determination of defect dipoles from atomistic simulations using periodic boundary conditions
title_full_unstemmed On the determination of defect dipoles from atomistic simulations using periodic boundary conditions
title_sort On the determination of defect dipoles from atomistic simulations using periodic boundary conditions
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 Dipole Tensor
Atomistic Simulation
Elastic Interaction
Pbc
topic Dipole Tensor
Atomistic Simulation
Elastic Interaction
Pbc
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv By solving the problem of a periodic distribution of point defects in general anisotropic media, we give an alternative, more direct proof, of the relatively recent procedure that extracts dipole tensors from the stress acting on the cell of atomistic simulations performed under periodic boundary conditions. Moreover, we show that naive superposition of individual defect fields is not a solution of the problem, though correction terms can be identified; as a byproduct, analysis of the latter allows us to reveal a spurious contribution to the elastic interaction energy as calculated in current literature procedures, that therefore must be subtracted in order to obtain correct results.
Fil: Pasianot, Roberto Cesar. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín; Argentina
description By solving the problem of a periodic distribution of point defects in general anisotropic media, we give an alternative, more direct proof, of the relatively recent procedure that extracts dipole tensors from the stress acting on the cell of atomistic simulations performed under periodic boundary conditions. Moreover, we show that naive superposition of individual defect fields is not a solution of the problem, though correction terms can be identified; as a byproduct, analysis of the latter allows us to reveal a spurious contribution to the elastic interaction energy as calculated in current literature procedures, that therefore must be subtracted in order to obtain correct results.
publishDate 2016
dc.date.none.fl_str_mv 2016-11
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/11336/46985
Pasianot, Roberto Cesar; On the determination of defect dipoles from atomistic simulations using periodic boundary conditions; Taylor & Francis Ltd; Philosophical Magazine Letters; 96; 12; 11-2016; 447-453
0950-0839
CONICET Digital
CONICET
url http://hdl.handle.net/11336/46985
identifier_str_mv Pasianot, Roberto Cesar; On the determination of defect dipoles from atomistic simulations using periodic boundary conditions; Taylor & Francis Ltd; Philosophical Magazine Letters; 96; 12; 11-2016; 447-453
0950-0839
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1080/09500839.2016.1250965
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/full/10.1080/09500839.2016.1250965
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 Taylor & Francis Ltd
publisher.none.fl_str_mv Taylor & Francis Ltd
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 12.982451

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