Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations

Autores
Kimminau, Giles; Erhart, Paul; Bringa, Eduardo Marcial; Remington, Bruce; Wark, Justin S.
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We show that the generation of stacking faults in perfect face-centered-cubic (fcc) crystals, uniaxially compressed along [001], is due to transverse-acoustic phonon instabilities. The position in reciprocal space where the instability first manifests itself is not a point of high symmetry in the Brillouin zone. This model provides a useful explanation for the magnitude of the elastic limit, in addition to the affects of box size, temperature, and compression on the time scale for the generation of stacking faults. We observe this phenomenon in both simulations that use the Lennard-Jones potential and embedded atom potentials. Not only does this work provide fundamental insight into the microscopic response of the material but it also describes certain behavior seen in previous molecular dynamics simulations of single-crystal fcc metals shock compressed along the principal axis.
Fil: Kimminau, Giles. University of Oxford. Department of Physics; Reino Unido
Fil: Erhart, Paul. Lawrence Livermore National Laboratory; Estados Unidos
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 Conicet - Mendoza; Argentina
Fil: Remington, Bruce. Lawrence Livermore National Laboratory; Estados Unidos
Fil: Wark, Justin S.. University of Oxford. Department of Physics; Reino Unido
Materia
phonon instabilities
molecular dynamics
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:11336/242495
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulationsKimminau, GilesErhart, PaulBringa, Eduardo MarcialRemington, BruceWark, Justin S.phonon instabilitiesmolecular dynamicshttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We show that the generation of stacking faults in perfect face-centered-cubic (fcc) crystals, uniaxially compressed along [001], is due to transverse-acoustic phonon instabilities. The position in reciprocal space where the instability first manifests itself is not a point of high symmetry in the Brillouin zone. This model provides a useful explanation for the magnitude of the elastic limit, in addition to the affects of box size, temperature, and compression on the time scale for the generation of stacking faults. We observe this phenomenon in both simulations that use the Lennard-Jones potential and embedded atom potentials. Not only does this work provide fundamental insight into the microscopic response of the material but it also describes certain behavior seen in previous molecular dynamics simulations of single-crystal fcc metals shock compressed along the principal axis.Fil: Kimminau, Giles. University of Oxford. Department of Physics; Reino UnidoFil: Erhart, Paul. Lawrence Livermore National Laboratory; Estados UnidosFil: Bringa, Eduardo Marcial. Universidad Nacional de Cuyo. Facultad de Ciencias Exactas y Naturales; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza; ArgentinaFil: Remington, Bruce. Lawrence Livermore National Laboratory; Estados UnidosFil: Wark, Justin S.. University of Oxford. Department of Physics; Reino UnidoAmerican Physical Society2010-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/242495Kimminau, Giles; Erhart, Paul; Bringa, Eduardo Marcial; Remington, Bruce; Wark, Justin S.; Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 9; 3-2010; 1-41098-0121CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.092102info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.81.092102info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:46:04Zoai:ri.conicet.gov.ar:11336/242495instacron: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 11:46:05.104CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations
title Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations
spellingShingle Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations
Kimminau, Giles
phonon instabilities
molecular dynamics
title_short Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations
title_full Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations
title_fullStr Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations
title_full_unstemmed Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations
title_sort Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations
dc.creator.none.fl_str_mv Kimminau, Giles
Erhart, Paul
Bringa, Eduardo Marcial
Remington, Bruce
Wark, Justin S.
author Kimminau, Giles
author_facet Kimminau, Giles
Erhart, Paul
Bringa, Eduardo Marcial
Remington, Bruce
Wark, Justin S.
author_role author
author2 Erhart, Paul
Bringa, Eduardo Marcial
Remington, Bruce
Wark, Justin S.
author2_role author
author
author
author
dc.subject.none.fl_str_mv phonon instabilities
molecular dynamics
topic phonon instabilities
molecular dynamics
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 show that the generation of stacking faults in perfect face-centered-cubic (fcc) crystals, uniaxially compressed along [001], is due to transverse-acoustic phonon instabilities. The position in reciprocal space where the instability first manifests itself is not a point of high symmetry in the Brillouin zone. This model provides a useful explanation for the magnitude of the elastic limit, in addition to the affects of box size, temperature, and compression on the time scale for the generation of stacking faults. We observe this phenomenon in both simulations that use the Lennard-Jones potential and embedded atom potentials. Not only does this work provide fundamental insight into the microscopic response of the material but it also describes certain behavior seen in previous molecular dynamics simulations of single-crystal fcc metals shock compressed along the principal axis.
Fil: Kimminau, Giles. University of Oxford. Department of Physics; Reino Unido
Fil: Erhart, Paul. Lawrence Livermore National Laboratory; Estados Unidos
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 Conicet - Mendoza; Argentina
Fil: Remington, Bruce. Lawrence Livermore National Laboratory; Estados Unidos
Fil: Wark, Justin S.. University of Oxford. Department of Physics; Reino Unido
description We show that the generation of stacking faults in perfect face-centered-cubic (fcc) crystals, uniaxially compressed along [001], is due to transverse-acoustic phonon instabilities. The position in reciprocal space where the instability first manifests itself is not a point of high symmetry in the Brillouin zone. This model provides a useful explanation for the magnitude of the elastic limit, in addition to the affects of box size, temperature, and compression on the time scale for the generation of stacking faults. We observe this phenomenon in both simulations that use the Lennard-Jones potential and embedded atom potentials. Not only does this work provide fundamental insight into the microscopic response of the material but it also describes certain behavior seen in previous molecular dynamics simulations of single-crystal fcc metals shock compressed along the principal axis.
publishDate 2010
dc.date.none.fl_str_mv 2010-03
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/11336/242495
Kimminau, Giles; Erhart, Paul; Bringa, Eduardo Marcial; Remington, Bruce; Wark, Justin S.; Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 9; 3-2010; 1-4
1098-0121
CONICET Digital
CONICET
url http://hdl.handle.net/11336/242495
identifier_str_mv Kimminau, Giles; Erhart, Paul; Bringa, Eduardo Marcial; Remington, Bruce; Wark, Justin S.; Phonon instabilities in uniaxially compressed fcc metals as seen in molecular dynamics simulations; American Physical Society; Physical Review B: Condensed Matter and Materials Physics; 81; 9; 3-2010; 1-4
1098-0121
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://journals.aps.org/prb/abstract/10.1103/PhysRevB.81.092102
info:eu-repo/semantics/altIdentifier/doi/10.1103/PhysRevB.81.092102
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 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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