Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations

Autores
Luu, Hoang Thien; Ravelo, Ramón; Rudolph, Martin; Bringa, Eduardo Marcial; Germann, Timothy C.; Rafaja, David; Gunkelmann, Nina
Año de publicación
2020
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Large-scale nonequilibrium molecular dynamics (MD) simulations of shock waves in nanocrystalline iron show evidence of plasticity before the polymorphic transformation takes place. The atomistic structure in the shock direction shows an elastic precursor, plastic deformation, and shock-induced phase transformation from bcc to hcp iron. In this Rapid Communication, large-scale MD models show that the shock response of iron is highly related to the ramp time of the applied shocks. For long ramp times we observe significant plastic relaxation and formation of microstructure defects. Pressure-induced phase transformations in iron are accompanied by stress relaxation achieving almost fully relaxed three-dimensional hydrostatic final states. The evolution of the stress relaxation is in agreement with theory and experiments. Analysis of the x-ray diffraction patterns calculated from the atomistic structure using the Debye equation revealed pronounced anisotropy of the line broadening that is caused by stacking faults in hcp Fe and by dislocations in bcc Fe.
Fil: Luu, Hoang Thien. Clausthal University of Applied Technology; Alemania
Fil: Ravelo, Ramón. University of Texas at El Paso; Estados Unidos
Fil: Rudolph, Martin. TU Bergakademie Freiberg; Alemania
Fil: Bringa, Eduardo Marcial. Universidad de Mendoza; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Germann, Timothy C.. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
Fil: Rafaja, David. TU Bergakademie Freiberg; Alemania
Fil: Gunkelmann, Nina. Clausthal University of Applied Technology; Alemania
Materia
MOLECULAR DYNAMICS
SHOCKS
IRON
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/169389
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/169389
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulationsLuu, Hoang ThienRavelo, RamónRudolph, MartinBringa, Eduardo MarcialGermann, Timothy C.Rafaja, DavidGunkelmann, NinaMOLECULAR DYNAMICSSHOCKSIRONhttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Large-scale nonequilibrium molecular dynamics (MD) simulations of shock waves in nanocrystalline iron show evidence of plasticity before the polymorphic transformation takes place. The atomistic structure in the shock direction shows an elastic precursor, plastic deformation, and shock-induced phase transformation from bcc to hcp iron. In this Rapid Communication, large-scale MD models show that the shock response of iron is highly related to the ramp time of the applied shocks. For long ramp times we observe significant plastic relaxation and formation of microstructure defects. Pressure-induced phase transformations in iron are accompanied by stress relaxation achieving almost fully relaxed three-dimensional hydrostatic final states. The evolution of the stress relaxation is in agreement with theory and experiments. Analysis of the x-ray diffraction patterns calculated from the atomistic structure using the Debye equation revealed pronounced anisotropy of the line broadening that is caused by stacking faults in hcp Fe and by dislocations in bcc Fe.Fil: Luu, Hoang Thien. Clausthal University of Applied Technology; AlemaniaFil: Ravelo, Ramón. University of Texas at El Paso; Estados UnidosFil: Rudolph, Martin. TU Bergakademie Freiberg; AlemaniaFil: Bringa, Eduardo Marcial. Universidad de Mendoza; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Germann, Timothy C.. Los Alamos National High Magnetic Field Laboratory; Estados UnidosFil: Rafaja, David. TU Bergakademie Freiberg; AlemaniaFil: Gunkelmann, Nina. Clausthal University of Applied Technology; AlemaniaAmerican Physical Society2020-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/169389Luu, Hoang Thien; Ravelo, Ramón; Rudolph, Martin; Bringa, Eduardo Marcial; Germann, Timothy C.; et al.; Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations; American Physical Society; Physical Review B; 102; 2; 7-20202469-99502469-9969CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.102.020102info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.020102info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:39:24Zoai:ri.conicet.gov.ar:11336/169389instacron: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 09:39:24.621CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
title Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
spellingShingle Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
Luu, Hoang Thien
MOLECULAR DYNAMICS
SHOCKS
IRON
title_short Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
title_full Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
title_fullStr Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
title_full_unstemmed Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
title_sort Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations
dc.creator.none.fl_str_mv Luu, Hoang Thien
Ravelo, Ramón
Rudolph, Martin
Bringa, Eduardo Marcial
Germann, Timothy C.
Rafaja, David
Gunkelmann, Nina
author Luu, Hoang Thien
author_facet Luu, Hoang Thien
Ravelo, Ramón
Rudolph, Martin
Bringa, Eduardo Marcial
Germann, Timothy C.
Rafaja, David
Gunkelmann, Nina
author_role author
author2 Ravelo, Ramón
Rudolph, Martin
Bringa, Eduardo Marcial
Germann, Timothy C.
Rafaja, David
Gunkelmann, Nina
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv MOLECULAR DYNAMICS
SHOCKS
IRON
topic MOLECULAR DYNAMICS
SHOCKS
IRON
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Large-scale nonequilibrium molecular dynamics (MD) simulations of shock waves in nanocrystalline iron show evidence of plasticity before the polymorphic transformation takes place. The atomistic structure in the shock direction shows an elastic precursor, plastic deformation, and shock-induced phase transformation from bcc to hcp iron. In this Rapid Communication, large-scale MD models show that the shock response of iron is highly related to the ramp time of the applied shocks. For long ramp times we observe significant plastic relaxation and formation of microstructure defects. Pressure-induced phase transformations in iron are accompanied by stress relaxation achieving almost fully relaxed three-dimensional hydrostatic final states. The evolution of the stress relaxation is in agreement with theory and experiments. Analysis of the x-ray diffraction patterns calculated from the atomistic structure using the Debye equation revealed pronounced anisotropy of the line broadening that is caused by stacking faults in hcp Fe and by dislocations in bcc Fe.
Fil: Luu, Hoang Thien. Clausthal University of Applied Technology; Alemania
Fil: Ravelo, Ramón. University of Texas at El Paso; Estados Unidos
Fil: Rudolph, Martin. TU Bergakademie Freiberg; Alemania
Fil: Bringa, Eduardo Marcial. Universidad de Mendoza; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Germann, Timothy C.. Los Alamos National High Magnetic Field Laboratory; Estados Unidos
Fil: Rafaja, David. TU Bergakademie Freiberg; Alemania
Fil: Gunkelmann, Nina. Clausthal University of Applied Technology; Alemania
description Large-scale nonequilibrium molecular dynamics (MD) simulations of shock waves in nanocrystalline iron show evidence of plasticity before the polymorphic transformation takes place. The atomistic structure in the shock direction shows an elastic precursor, plastic deformation, and shock-induced phase transformation from bcc to hcp iron. In this Rapid Communication, large-scale MD models show that the shock response of iron is highly related to the ramp time of the applied shocks. For long ramp times we observe significant plastic relaxation and formation of microstructure defects. Pressure-induced phase transformations in iron are accompanied by stress relaxation achieving almost fully relaxed three-dimensional hydrostatic final states. The evolution of the stress relaxation is in agreement with theory and experiments. Analysis of the x-ray diffraction patterns calculated from the atomistic structure using the Debye equation revealed pronounced anisotropy of the line broadening that is caused by stacking faults in hcp Fe and by dislocations in bcc Fe.
publishDate 2020
dc.date.none.fl_str_mv 2020-07
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/11336/169389
Luu, Hoang Thien; Ravelo, Ramón; Rudolph, Martin; Bringa, Eduardo Marcial; Germann, Timothy C.; et al.; Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations; American Physical Society; Physical Review B; 102; 2; 7-2020
2469-9950
2469-9969
CONICET Digital
CONICET
url http://hdl.handle.net/11336/169389
identifier_str_mv Luu, Hoang Thien; Ravelo, Ramón; Rudolph, Martin; Bringa, Eduardo Marcial; Germann, Timothy C.; et al.; Shock-induced plasticity in nanocrystalline iron: Large-scale molecular dynamics simulations; American Physical Society; Physical Review B; 102; 2; 7-2020
2469-9950
2469-9969
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.102.020102
info:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.102.020102
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Physical Society
publisher.none.fl_str_mv American Physical Society
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 13.070432

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