Atomistic modelling of processes involved in poling of PVDF
Autor(a) principal: | |
---|---|
Data de Publicação: | 2005 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/1822/3369 |
Resumo: | Poling processes play an important role in the design and preparation of many ferroelectric materials for practical uses in the field of sensors and actuators. Particularly, the processing of piezoelectric beta-poly(vinylidene fluoride) (PPVDF) involves mechanical stretching in order to transform the extruded a-phase into the P-phase and poling of this later material in order to optimize the piezoelectric response. This poling process affects the orientation of the dipolar moments of the beta-chains and improves the alpha to beta transformation. Poling processes in general and in PVDF in particular are still quite empirical because a firm understanding of the physical processes involved in poling has not been fully established. In the present work we use a self-consistent quantum molecular dynamics method to study the effect of the electric field on both alpha and beta chains of PVDF. The orientation of the dipolar moments in each chain as a function of an electric field and the accompanying structural modifications due to these reorientations will be the main parameters discussed. The theoretical results will be used to better understand the changes at a molecular level due to the poling process, as observed in FTIR experiments, performed in poled and non-poled beta-PVDF from the same batch. |
id |
RCAP_431b06fa928fcc3e0d1a7dad8a304043 |
---|---|
oai_identifier_str |
oai:repositorium.sdum.uminho.pt:1822/3369 |
network_acronym_str |
RCAP |
network_name_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository_id_str |
7160 |
spelling |
Atomistic modelling of processes involved in poling of PVDFPVDFPolingInfrared spectroscopyAtomistic modelPoly(vinylidene fluoride)FilmsTemperatureFtirScience & TechnologyPoling processes play an important role in the design and preparation of many ferroelectric materials for practical uses in the field of sensors and actuators. Particularly, the processing of piezoelectric beta-poly(vinylidene fluoride) (PPVDF) involves mechanical stretching in order to transform the extruded a-phase into the P-phase and poling of this later material in order to optimize the piezoelectric response. This poling process affects the orientation of the dipolar moments of the beta-chains and improves the alpha to beta transformation. Poling processes in general and in PVDF in particular are still quite empirical because a firm understanding of the physical processes involved in poling has not been fully established. In the present work we use a self-consistent quantum molecular dynamics method to study the effect of the electric field on both alpha and beta chains of PVDF. The orientation of the dipolar moments in each chain as a function of an electric field and the accompanying structural modifications due to these reorientations will be the main parameters discussed. The theoretical results will be used to better understand the changes at a molecular level due to the poling process, as observed in FTIR experiments, performed in poled and non-poled beta-PVDF from the same batch.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER)Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência, Tecnologia, Inovação POCTI/CTM/41574/2001, SFRH/BD/11231/2002, Grant POCTI/CTM/33501/99.ElsevierUniversidade do MinhoRamos, Marta M. D.Correia, Helena M. G.Lanceros-Méndez, S.2005-042005-04-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/3369eng"Computational Materials Science". ISSN 0927-0256. 33:1/3 (Apr. 2005) 230-236.0927-025610.1016/j.commatsci.2004.12.041http://www.elsevier.com/wps/find/journaldescription.cws_home/523412/description#descriptionhttp://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWM-4FC4490-3-C&_cdi=5566&_user=2459786&_orig=search&_coverDate=04%2F01%2F2005&_sk=999669998&view=c&wchp=dGLbVlb-zSkzS&md5=f12a4f848332398a7ac5fd541b6a825d&ie=/sdarticle.pdfinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-07-21T12:22:43Zoai:repositorium.sdum.uminho.pt:1822/3369Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T19:16:15.102653Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Atomistic modelling of processes involved in poling of PVDF |
title |
Atomistic modelling of processes involved in poling of PVDF |
spellingShingle |
Atomistic modelling of processes involved in poling of PVDF Ramos, Marta M. D. PVDF Poling Infrared spectroscopy Atomistic model Poly(vinylidene fluoride) Films Temperature Ftir Science & Technology |
title_short |
Atomistic modelling of processes involved in poling of PVDF |
title_full |
Atomistic modelling of processes involved in poling of PVDF |
title_fullStr |
Atomistic modelling of processes involved in poling of PVDF |
title_full_unstemmed |
Atomistic modelling of processes involved in poling of PVDF |
title_sort |
Atomistic modelling of processes involved in poling of PVDF |
author |
Ramos, Marta M. D. |
author_facet |
Ramos, Marta M. D. Correia, Helena M. G. Lanceros-Méndez, S. |
author_role |
author |
author2 |
Correia, Helena M. G. Lanceros-Méndez, S. |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
Ramos, Marta M. D. Correia, Helena M. G. Lanceros-Méndez, S. |
dc.subject.por.fl_str_mv |
PVDF Poling Infrared spectroscopy Atomistic model Poly(vinylidene fluoride) Films Temperature Ftir Science & Technology |
topic |
PVDF Poling Infrared spectroscopy Atomistic model Poly(vinylidene fluoride) Films Temperature Ftir Science & Technology |
description |
Poling processes play an important role in the design and preparation of many ferroelectric materials for practical uses in the field of sensors and actuators. Particularly, the processing of piezoelectric beta-poly(vinylidene fluoride) (PPVDF) involves mechanical stretching in order to transform the extruded a-phase into the P-phase and poling of this later material in order to optimize the piezoelectric response. This poling process affects the orientation of the dipolar moments of the beta-chains and improves the alpha to beta transformation. Poling processes in general and in PVDF in particular are still quite empirical because a firm understanding of the physical processes involved in poling has not been fully established. In the present work we use a self-consistent quantum molecular dynamics method to study the effect of the electric field on both alpha and beta chains of PVDF. The orientation of the dipolar moments in each chain as a function of an electric field and the accompanying structural modifications due to these reorientations will be the main parameters discussed. The theoretical results will be used to better understand the changes at a molecular level due to the poling process, as observed in FTIR experiments, performed in poled and non-poled beta-PVDF from the same batch. |
publishDate |
2005 |
dc.date.none.fl_str_mv |
2005-04 2005-04-01T00:00:00Z |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/1822/3369 |
url |
http://hdl.handle.net/1822/3369 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
"Computational Materials Science". ISSN 0927-0256. 33:1/3 (Apr. 2005) 230-236. 0927-0256 10.1016/j.commatsci.2004.12.041 http://www.elsevier.com/wps/find/journaldescription.cws_home/523412/description#description http://www.sciencedirect.com/science?_ob=MImg&_imagekey=B6TWM-4FC4490-3-C&_cdi=5566&_user=2459786&_orig=search&_coverDate=04%2F01%2F2005&_sk=999669998&view=c&wchp=dGLbVlb-zSkzS&md5=f12a4f848332398a7ac5fd541b6a825d&ie=/sdarticle.pdf |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
application/pdf |
dc.publisher.none.fl_str_mv |
Elsevier |
publisher.none.fl_str_mv |
Elsevier |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
repository.mail.fl_str_mv |
|
_version_ |
1799132611104210944 |