Anharmonicity effects in the frictionlike mode of graphite

Graphite is a prototypical solid lubricant demanding a thorough understanding of its low-friction behavior. The 2⁢(1) Raman active vibrational mode of graphite is associated with the rigid-layer relative movement of its graphene sheets. Thus, this mode can provide a good means of exploring the low r...

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Detalhes bibliográficos
Autores: Menéndez, Cesar, Lobato Fernández, Álvaro, Abbasi-Pérez, David, Fernández-Núñez, José, Recio, Jose Manuel, García Baonza, Valentín
Formato: artículo
Fecha de publicación:2016
País:España
Recursos:Universidad Complutense de Madrid (UCM)
Repositorio:Docta Complutense
Idioma:inglés
OAI Identifier:oai:docta.ucm.es:20.500.14352/92329
Acesso em linha:https://hdl.handle.net/20.500.14352/92329
Access Level:acceso abierto
Palavra-chave:544
Química física (Química)
2307 Química Física
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spelling Anharmonicity effects in the frictionlike mode of graphiteMenéndez, CesarLobato Fernández, ÁlvaroAbbasi-Pérez, DavidFernández-Núñez, JoséRecio, Jose ManuelGarcía Baonza, Valentín544Química física (Química)2307 Química FísicaGraphite is a prototypical solid lubricant demanding a thorough understanding of its low-friction behavior. The 2⁢(1) Raman active vibrational mode of graphite is associated with the rigid-layer relative movement of its graphene sheets. Thus, this mode can provide a good means of exploring the low resistance of graphene layers to slip with respect to each other. To take advantage of this fact, the anharmonicity of the 2⁢(1) mode has to be carefully characterized and evaluated since the atomic arrangement of carbon atoms in the ambient condition ABA stacking of graphite evidences potential asymmetry. The calculated one-dimensional energetic profile of the 2⁢(1) mode reveals this local anisotropy around the energy minima and can be microscopically interpreted in terms of electron density interactions. Morse-type potentials accurately fit the energetic profiles at different interlayer separations, and provide simple analytical expressions for evaluating harmonic and anharmonic contributions to the Γ-point 2⁢(1) frequency 2⁢⁡(1) under a perturbative algebraic treatment. We quantify how the anharmonic contribution increases with the available energy () at zero pressure, and how this contribution decreases as hydrostatic pressure () or uniaxial stress is applied for a given available energy. The calculated 2⁢⁡(1)− and 2⁢⁡(1)− trends indicate an increasing (decreasing) of frictional forces in graphite with pressure (temperature). Our conclusions are supported by the good agreement of the calculated frequencies with existing Raman experiments under hydrostatic pressure conditions.American Physical SocietyUniversidad Complutense de Madrid20162016-01-0120162016-01-01journal articlehttp://purl.org/coar/resource_type/c_6501VoRhttp://purl.org/coar/version/c_970fb48d4fbd8a85info:eu-repo/semantics/articleapplication/pdfhttps://hdl.handle.net/20.500.14352/92329reponame:Docta Complutenseinstname:Universidad Complutense de Madrid (UCM)InglésengGobierno del Principado de Asturias http://dx.doi.org/10.13039/100011941 Not available GRUPIN14-049 QUÍMICA TEÓRICA Y COMPUTACIONALMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 Not available CTQ2015-67755-C2-2-R MECANOQUIMICA EN CONDICIONES CONTROLADAS DE PRESION: APLICACIONES EN MATERIALES AVANZADOS Y NANOTECNOLOGIAMinisterio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 Not available MAT2015-71070-REDC MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAMopen accesshttp://purl.org/coar/access_right/c_abf2Attribution-NonCommercial-NoDerivatives 4.0 Internationalhttp://creativecommons.org/licenses/by-nc-nd/4.0/info:eu-repo/semantics/openAccessoai:docta.ucm.es:20.500.14352/923292026-06-02T12:44:21Z
dc.title.none.fl_str_mv Anharmonicity effects in the frictionlike mode of graphite
title Anharmonicity effects in the frictionlike mode of graphite
spellingShingle Anharmonicity effects in the frictionlike mode of graphite
Menéndez, Cesar
544
Química física (Química)
2307 Química Física
title_short Anharmonicity effects in the frictionlike mode of graphite
title_full Anharmonicity effects in the frictionlike mode of graphite
title_fullStr Anharmonicity effects in the frictionlike mode of graphite
title_full_unstemmed Anharmonicity effects in the frictionlike mode of graphite
title_sort Anharmonicity effects in the frictionlike mode of graphite
dc.creator.none.fl_str_mv Menéndez, Cesar
Lobato Fernández, Álvaro
Abbasi-Pérez, David
Fernández-Núñez, José
Recio, Jose Manuel
García Baonza, Valentín
author Menéndez, Cesar
author_facet Menéndez, Cesar
Lobato Fernández, Álvaro
Abbasi-Pérez, David
Fernández-Núñez, José
Recio, Jose Manuel
García Baonza, Valentín
author_role author
author2 Lobato Fernández, Álvaro
Abbasi-Pérez, David
Fernández-Núñez, José
Recio, Jose Manuel
García Baonza, Valentín
author2_role author
author
author
author
author
dc.contributor.none.fl_str_mv Universidad Complutense de Madrid
dc.subject.none.fl_str_mv 544
Química física (Química)
2307 Química Física
topic 544
Química física (Química)
2307 Química Física
description Graphite is a prototypical solid lubricant demanding a thorough understanding of its low-friction behavior. The 2⁢(1) Raman active vibrational mode of graphite is associated with the rigid-layer relative movement of its graphene sheets. Thus, this mode can provide a good means of exploring the low resistance of graphene layers to slip with respect to each other. To take advantage of this fact, the anharmonicity of the 2⁢(1) mode has to be carefully characterized and evaluated since the atomic arrangement of carbon atoms in the ambient condition ABA stacking of graphite evidences potential asymmetry. The calculated one-dimensional energetic profile of the 2⁢(1) mode reveals this local anisotropy around the energy minima and can be microscopically interpreted in terms of electron density interactions. Morse-type potentials accurately fit the energetic profiles at different interlayer separations, and provide simple analytical expressions for evaluating harmonic and anharmonic contributions to the Γ-point 2⁢(1) frequency 2⁢⁡(1) under a perturbative algebraic treatment. We quantify how the anharmonic contribution increases with the available energy () at zero pressure, and how this contribution decreases as hydrostatic pressure () or uniaxial stress is applied for a given available energy. The calculated 2⁢⁡(1)− and 2⁢⁡(1)− trends indicate an increasing (decreasing) of frictional forces in graphite with pressure (temperature). Our conclusions are supported by the good agreement of the calculated frequencies with existing Raman experiments under hydrostatic pressure conditions.
publishDate 2016
dc.date.none.fl_str_mv 2016
2016-01-01
2016
2016-01-01
dc.type.none.fl_str_mv journal article
http://purl.org/coar/resource_type/c_6501
VoR
http://purl.org/coar/version/c_970fb48d4fbd8a85
dc.type.openaire.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://hdl.handle.net/20.500.14352/92329
url https://hdl.handle.net/20.500.14352/92329
dc.language.none.fl_str_mv Inglés
eng
language_invalid_str_mv Inglés
language eng
dc.relation.none.fl_str_mv Gobierno del Principado de Asturias http://dx.doi.org/10.13039/100011941 Not available GRUPIN14-049 QUÍMICA TEÓRICA Y COMPUTACIONAL
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 Not available CTQ2015-67755-C2-2-R MECANOQUIMICA EN CONDICIONES CONTROLADAS DE PRESION: APLICACIONES EN MATERIALES AVANZADOS Y NANOTECNOLOGIA
Ministerio de Economía y Competitividad http://dx.doi.org/10.13039/501100003329 Not available MAT2015-71070-REDC MATERIA A ALTA PRESION. MALTA-CONSOLIDER TEAM
dc.rights.none.fl_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.rights.openaire.fl_str_mv info:eu-repo/semantics/openAccess
rights_invalid_str_mv open access
http://purl.org/coar/access_right/c_abf2
Attribution-NonCommercial-NoDerivatives 4.0 International
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv 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:Docta Complutense
instname:Universidad Complutense de Madrid (UCM)
instname_str Universidad Complutense de Madrid (UCM)
reponame_str Docta Complutense
collection Docta Complutense
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,301603

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