Solute effects on edge dislocation pinning in complex alpha-Fe alloys
- Autores
- Pascuet, Maria Ines Magdalena; Martínez, E.; Monnet, G.; Malerba, L.
- Año de publicación
- 2017
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Reactor pressure vessel steels are well-known to harden and embrittle under neutron irradiation, mainly because of the formation of obstacles to the motion of dislocations, in particular, precipitates and clusters composed of Cu, Ni, Mn, Si and P. In this paper, we employ two complementary atomistic modelling techniques to study the heterogeneous precipitation and segregation of these elements and their effects on the edge dislocations in BCC iron. We use a special and highly computationally efficient Monte Carlo algorithm in a constrained semi-grand canonical ensemble to compute the equilibrium configurations for solute clusters around the dislocation core. Next, we use standard molecular dynamics to predict and analyze the effect of this segregation on the dislocation mobility. Consistently with expectations our results confirm that the required stress for dislocation unpinning from the precipitates formed on top of it is quite large. The identification of the precipitate resistance allows a quantitative treatment of atomistic results, enabling scale transition towards larger scale simulations, such as dislocation dynamics or phase field.
Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina
Fil: Martínez, E.. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
Fil: Monnet, G.. EDF–R&D; Francia
Fil: Malerba, L.. SCK•CEN. Structural Materials Expert Group. Nuclear Materials Institute; Bélgica - Materia
-
IRON ALLOYS
SEGREGATION
EDGE DISLOCATION MOBILITY
MONTE CARLO - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/41218
Ver los metadatos del registro completo
id |
CONICETDig_09601d4463d7180dec29e31553c99f5c |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/41218 |
network_acronym_str |
CONICETDig |
repository_id_str |
3498 |
network_name_str |
CONICET Digital (CONICET) |
spelling |
Solute effects on edge dislocation pinning in complex alpha-Fe alloysPascuet, Maria Ines MagdalenaMartínez, E.Monnet, G.Malerba, L.IRON ALLOYSSEGREGATIONEDGE DISLOCATION MOBILITYMONTE CARLOReactor pressure vessel steels are well-known to harden and embrittle under neutron irradiation, mainly because of the formation of obstacles to the motion of dislocations, in particular, precipitates and clusters composed of Cu, Ni, Mn, Si and P. In this paper, we employ two complementary atomistic modelling techniques to study the heterogeneous precipitation and segregation of these elements and their effects on the edge dislocations in BCC iron. We use a special and highly computationally efficient Monte Carlo algorithm in a constrained semi-grand canonical ensemble to compute the equilibrium configurations for solute clusters around the dislocation core. Next, we use standard molecular dynamics to predict and analyze the effect of this segregation on the dislocation mobility. Consistently with expectations our results confirm that the required stress for dislocation unpinning from the precipitates formed on top of it is quite large. The identification of the precipitate resistance allows a quantitative treatment of atomistic results, enabling scale transition towards larger scale simulations, such as dislocation dynamics or phase field.Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; ArgentinaFil: Martínez, E.. Los Alamos National High Magnetic Field Laboratory; Estados UnidosFil: Monnet, G.. EDF–R&D; FranciaFil: Malerba, L.. SCK•CEN. Structural Materials Expert Group. Nuclear Materials Institute; BélgicaElsevier Science2017-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/41218Pascuet, Maria Ines Magdalena; Martínez, E.; Monnet, G.; Malerba, L.; Solute effects on edge dislocation pinning in complex alpha-Fe alloys; Elsevier Science; Journal of Nuclear Materials; 494; 10-2017; 311-3210022-3115CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0022311517302441info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2017.07.049info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:47:03Zoai:ri.conicet.gov.ar:11336/41218instacron: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 09:47:03.819CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Solute effects on edge dislocation pinning in complex alpha-Fe alloys |
title |
Solute effects on edge dislocation pinning in complex alpha-Fe alloys |
spellingShingle |
Solute effects on edge dislocation pinning in complex alpha-Fe alloys Pascuet, Maria Ines Magdalena IRON ALLOYS SEGREGATION EDGE DISLOCATION MOBILITY MONTE CARLO |
title_short |
Solute effects on edge dislocation pinning in complex alpha-Fe alloys |
title_full |
Solute effects on edge dislocation pinning in complex alpha-Fe alloys |
title_fullStr |
Solute effects on edge dislocation pinning in complex alpha-Fe alloys |
title_full_unstemmed |
Solute effects on edge dislocation pinning in complex alpha-Fe alloys |
title_sort |
Solute effects on edge dislocation pinning in complex alpha-Fe alloys |
dc.creator.none.fl_str_mv |
Pascuet, Maria Ines Magdalena Martínez, E. Monnet, G. Malerba, L. |
author |
Pascuet, Maria Ines Magdalena |
author_facet |
Pascuet, Maria Ines Magdalena Martínez, E. Monnet, G. Malerba, L. |
author_role |
author |
author2 |
Martínez, E. Monnet, G. Malerba, L. |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
IRON ALLOYS SEGREGATION EDGE DISLOCATION MOBILITY MONTE CARLO |
topic |
IRON ALLOYS SEGREGATION EDGE DISLOCATION MOBILITY MONTE CARLO |
dc.description.none.fl_txt_mv |
Reactor pressure vessel steels are well-known to harden and embrittle under neutron irradiation, mainly because of the formation of obstacles to the motion of dislocations, in particular, precipitates and clusters composed of Cu, Ni, Mn, Si and P. In this paper, we employ two complementary atomistic modelling techniques to study the heterogeneous precipitation and segregation of these elements and their effects on the edge dislocations in BCC iron. We use a special and highly computationally efficient Monte Carlo algorithm in a constrained semi-grand canonical ensemble to compute the equilibrium configurations for solute clusters around the dislocation core. Next, we use standard molecular dynamics to predict and analyze the effect of this segregation on the dislocation mobility. Consistently with expectations our results confirm that the required stress for dislocation unpinning from the precipitates formed on top of it is quite large. The identification of the precipitate resistance allows a quantitative treatment of atomistic results, enabling scale transition towards larger scale simulations, such as dislocation dynamics or phase field. Fil: Pascuet, Maria Ines Magdalena. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comision Nacional de Energia Atomica. Centro Atomico Constituyentes. Departamento de Materiales; Argentina Fil: Martínez, E.. Los Alamos National High Magnetic Field Laboratory; Estados Unidos Fil: Monnet, G.. EDF–R&D; Francia Fil: Malerba, L.. SCK•CEN. Structural Materials Expert Group. Nuclear Materials Institute; Bélgica |
description |
Reactor pressure vessel steels are well-known to harden and embrittle under neutron irradiation, mainly because of the formation of obstacles to the motion of dislocations, in particular, precipitates and clusters composed of Cu, Ni, Mn, Si and P. In this paper, we employ two complementary atomistic modelling techniques to study the heterogeneous precipitation and segregation of these elements and their effects on the edge dislocations in BCC iron. We use a special and highly computationally efficient Monte Carlo algorithm in a constrained semi-grand canonical ensemble to compute the equilibrium configurations for solute clusters around the dislocation core. Next, we use standard molecular dynamics to predict and analyze the effect of this segregation on the dislocation mobility. Consistently with expectations our results confirm that the required stress for dislocation unpinning from the precipitates formed on top of it is quite large. The identification of the precipitate resistance allows a quantitative treatment of atomistic results, enabling scale transition towards larger scale simulations, such as dislocation dynamics or phase field. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-10 |
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/11336/41218 Pascuet, Maria Ines Magdalena; Martínez, E.; Monnet, G.; Malerba, L.; Solute effects on edge dislocation pinning in complex alpha-Fe alloys; Elsevier Science; Journal of Nuclear Materials; 494; 10-2017; 311-321 0022-3115 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/41218 |
identifier_str_mv |
Pascuet, Maria Ines Magdalena; Martínez, E.; Monnet, G.; Malerba, L.; Solute effects on edge dislocation pinning in complex alpha-Fe alloys; Elsevier Science; Journal of Nuclear Materials; 494; 10-2017; 311-321 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/S0022311517302441 info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jnucmat.2017.07.049 |
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 |
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_ |
1844613466554368000 |
score |
13.070432 |