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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/242495
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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 Técnicas2025-09-29T10:15:57Zoai: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:34982025-09-29 10:15:57.714CONICET 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 |
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CONICET Digital (CONICET) |
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CONICET Digital (CONICET) |
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Consejo Nacional de Investigaciones Científicas y Técnicas |
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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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13.070432 |