Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal

Autores
Higginbotham, A.; Suggit, M. J.; Bringa, Eduardo Marcial; Erhart, P.; Hawreliak, J. A.; Mogni, G.; Park, N.; Wark, J. S.
Año de publicación
2013
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Despite a number of previous nonequilibrium molecular dynamics (MD) studies into plasticity in face-centered-cubic metals, and phase transitions in body-centered-cubic (bcc) metals, the plastic response to rapid compression of bcc metals remains largely unexplored. Key questions remain as to the relative importance of dislocation motion and twinning in shear stress release and consequent strength. We present here large scale MD simulations of shock compressed bcc metal, using an extended Finnis-Sinclair potential for tantalum, and demonstrate the presence of significant deformation twinning for pressures above the Hugoniot elastic limit for shock waves propagating along the [001] direction. The twinned variants are separately identified by a per atom order parameter, allowing the strain and stress states of the rotated material to be studied. The atomic motion during twinning, and thus its mechanism, for this potential, is identified by use of a three-dimensional pair-correlation function.
Fil: Higginbotham, A.. University Of Oxford. Department Of Physics; Reino Unido;
Fil: Suggit, M. J.. University Of Oxford. Department Of Physic; Reino Unido
Fil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Mendoza; Argentina
Fil: Erhart, P.. Lawrence Livermore National Laboratory; Estados Unidos
Fil: Hawreliak, J. A.. Lawrence Livermore National Laboratory; Estados Unidos
Fil: Mogni, G.. University Of Oxford. Department Of Physics; Reino Unido
Fil: Park, N.. Atomic Weapons Establishmen; Reino Unido
Fil: Wark, J. S.. University Of Oxford. Department Of Physics; Reino Unido
Materia
Twins
Ta
Detection Method
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:11336/7569
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metalHigginbotham, A.Suggit, M. J.Bringa, Eduardo MarcialErhart, P.Hawreliak, J. A.Mogni, G.Park, N.Wark, J. S.TwinsTaDetection Methodhttps://purl.org/becyt/ford/1.2https://purl.org/becyt/ford/1https://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Despite a number of previous nonequilibrium molecular dynamics (MD) studies into plasticity in face-centered-cubic metals, and phase transitions in body-centered-cubic (bcc) metals, the plastic response to rapid compression of bcc metals remains largely unexplored. Key questions remain as to the relative importance of dislocation motion and twinning in shear stress release and consequent strength. We present here large scale MD simulations of shock compressed bcc metal, using an extended Finnis-Sinclair potential for tantalum, and demonstrate the presence of significant deformation twinning for pressures above the Hugoniot elastic limit for shock waves propagating along the [001] direction. The twinned variants are separately identified by a per atom order parameter, allowing the strain and stress states of the rotated material to be studied. The atomic motion during twinning, and thus its mechanism, for this potential, is identified by use of a three-dimensional pair-correlation function.Fil: Higginbotham, A.. University Of Oxford. Department Of Physics; Reino Unido;Fil: Suggit, M. J.. University Of Oxford. Department Of Physic; Reino UnidoFil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Mendoza; ArgentinaFil: Erhart, P.. Lawrence Livermore National Laboratory; Estados UnidosFil: Hawreliak, J. A.. Lawrence Livermore National Laboratory; Estados UnidosFil: Mogni, G.. University Of Oxford. Department Of Physics; Reino UnidoFil: Park, N.. Atomic Weapons Establishmen; Reino UnidoFil: Wark, J. S.. University Of Oxford. Department Of Physics; Reino UnidoAmerican Physical Society2013-09-17info: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/11336/7569Higginbotham, A.; Suggit, M. J.; Bringa, Eduardo Marcial; Erhart, P.; Hawreliak, J. A.; et al.; Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal; American Physical Society; Physical Review B; 88; 10-11; 17-9-2013; 1041051098-0121enginfo:eu-repo/semantics/altIdentifier/url/http://link.aps.org/doi/10.1103/PhysRevB.88.104105info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.88.104105info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:18:25Zoai:ri.conicet.gov.ar:11336/7569instacron: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 11:18:25.863CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
title Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
spellingShingle Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
Higginbotham, A.
Twins
Ta
Detection Method
title_short Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
title_full Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
title_fullStr Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
title_full_unstemmed Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
title_sort Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal
dc.creator.none.fl_str_mv Higginbotham, A.
Suggit, M. J.
Bringa, Eduardo Marcial
Erhart, P.
Hawreliak, J. A.
Mogni, G.
Park, N.
Wark, J. S.
author Higginbotham, A.
author_facet Higginbotham, A.
Suggit, M. J.
Bringa, Eduardo Marcial
Erhart, P.
Hawreliak, J. A.
Mogni, G.
Park, N.
Wark, J. S.
author_role author
author2 Suggit, M. J.
Bringa, Eduardo Marcial
Erhart, P.
Hawreliak, J. A.
Mogni, G.
Park, N.
Wark, J. S.
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Twins
Ta
Detection Method
topic Twins
Ta
Detection Method
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.2
https://purl.org/becyt/ford/1
https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Despite a number of previous nonequilibrium molecular dynamics (MD) studies into plasticity in face-centered-cubic metals, and phase transitions in body-centered-cubic (bcc) metals, the plastic response to rapid compression of bcc metals remains largely unexplored. Key questions remain as to the relative importance of dislocation motion and twinning in shear stress release and consequent strength. We present here large scale MD simulations of shock compressed bcc metal, using an extended Finnis-Sinclair potential for tantalum, and demonstrate the presence of significant deformation twinning for pressures above the Hugoniot elastic limit for shock waves propagating along the [001] direction. The twinned variants are separately identified by a per atom order parameter, allowing the strain and stress states of the rotated material to be studied. The atomic motion during twinning, and thus its mechanism, for this potential, is identified by use of a three-dimensional pair-correlation function.
Fil: Higginbotham, A.. University Of Oxford. Department Of Physics; Reino Unido;
Fil: Suggit, M. J.. University Of Oxford. Department Of Physic; Reino Unido
Fil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Mendoza; Argentina
Fil: Erhart, P.. Lawrence Livermore National Laboratory; Estados Unidos
Fil: Hawreliak, J. A.. Lawrence Livermore National Laboratory; Estados Unidos
Fil: Mogni, G.. University Of Oxford. Department Of Physics; Reino Unido
Fil: Park, N.. Atomic Weapons Establishmen; Reino Unido
Fil: Wark, J. S.. University Of Oxford. Department Of Physics; Reino Unido
description Despite a number of previous nonequilibrium molecular dynamics (MD) studies into plasticity in face-centered-cubic metals, and phase transitions in body-centered-cubic (bcc) metals, the plastic response to rapid compression of bcc metals remains largely unexplored. Key questions remain as to the relative importance of dislocation motion and twinning in shear stress release and consequent strength. We present here large scale MD simulations of shock compressed bcc metal, using an extended Finnis-Sinclair potential for tantalum, and demonstrate the presence of significant deformation twinning for pressures above the Hugoniot elastic limit for shock waves propagating along the [001] direction. The twinned variants are separately identified by a per atom order parameter, allowing the strain and stress states of the rotated material to be studied. The atomic motion during twinning, and thus its mechanism, for this potential, is identified by use of a three-dimensional pair-correlation function.
publishDate 2013
dc.date.none.fl_str_mv 2013-09-17
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/11336/7569
Higginbotham, A.; Suggit, M. J.; Bringa, Eduardo Marcial; Erhart, P.; Hawreliak, J. A.; et al.; Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal; American Physical Society; Physical Review B; 88; 10-11; 17-9-2013; 104105
1098-0121
url http://hdl.handle.net/11336/7569
identifier_str_mv Higginbotham, A.; Suggit, M. J.; Bringa, Eduardo Marcial; Erhart, P.; Hawreliak, J. A.; et al.; Molecular dynamics simulations of shock-induced deformation twinning of a body-centered-cubic metal; American Physical Society; Physical Review B; 88; 10-11; 17-9-2013; 104105
1098-0121
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/http://link.aps.org/doi/10.1103/PhysRevB.88.104105
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.88.104105
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 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 12.982451

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