Influence of oxygen addition on the structural and elastic properties of TiC thin films
Autor(a) principal: | |
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Data de Publicação: | 2007 |
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/1822/6355 |
Resumo: | We have studied the structural, electronic and mechanical properties of TiCxOy, using first principles calculations based on the density functional theory and pseudopotential method, within the generalized gradient approximation for the exchange–correlation functional. These calculations provide the lattice parameter, density of states, cohesive energy, elastic constants and moduli as a function of carbon and oxygen content. The calculated values of lattice parameters and elastic moduli are generally in good agreement with experiments and compare well with other theoretical results. |
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Influence of oxygen addition on the structural and elastic properties of TiC thin filmsDensity functional theory (DFT)Titanium oxycarbidStructureElastic constantsThin filmstitanium oxycarbideScience & TechnologyWe have studied the structural, electronic and mechanical properties of TiCxOy, using first principles calculations based on the density functional theory and pseudopotential method, within the generalized gradient approximation for the exchange–correlation functional. These calculations provide the lattice parameter, density of states, cohesive energy, elastic constants and moduli as a function of carbon and oxygen content. The calculated values of lattice parameters and elastic moduli are generally in good agreement with experiments and compare well with other theoretical results.WileyUniversidade do MinhoMarques, L.Fernandes, Ana C.Vaz, F.Ramos, Marta M. D.2007-052007-05-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/6355eng"Plasma processes and polymers". ISSN 1612-8850. 4 (May 2007) S195-S199.1612-885010.1002/ppap.200730610info: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:RCAAP2023-07-21T11:59:34Zoai:repositorium.sdum.uminho.pt:1822/6355Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T18:49:22.234695Repositório 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 |
Influence of oxygen addition on the structural and elastic properties of TiC thin films |
title |
Influence of oxygen addition on the structural and elastic properties of TiC thin films |
spellingShingle |
Influence of oxygen addition on the structural and elastic properties of TiC thin films Marques, L. Density functional theory (DFT) Titanium oxycarbid Structure Elastic constants Thin films titanium oxycarbide Science & Technology |
title_short |
Influence of oxygen addition on the structural and elastic properties of TiC thin films |
title_full |
Influence of oxygen addition on the structural and elastic properties of TiC thin films |
title_fullStr |
Influence of oxygen addition on the structural and elastic properties of TiC thin films |
title_full_unstemmed |
Influence of oxygen addition on the structural and elastic properties of TiC thin films |
title_sort |
Influence of oxygen addition on the structural and elastic properties of TiC thin films |
author |
Marques, L. |
author_facet |
Marques, L. Fernandes, Ana C. Vaz, F. Ramos, Marta M. D. |
author_role |
author |
author2 |
Fernandes, Ana C. Vaz, F. Ramos, Marta M. D. |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade do Minho |
dc.contributor.author.fl_str_mv |
Marques, L. Fernandes, Ana C. Vaz, F. Ramos, Marta M. D. |
dc.subject.por.fl_str_mv |
Density functional theory (DFT) Titanium oxycarbid Structure Elastic constants Thin films titanium oxycarbide Science & Technology |
topic |
Density functional theory (DFT) Titanium oxycarbid Structure Elastic constants Thin films titanium oxycarbide Science & Technology |
description |
We have studied the structural, electronic and mechanical properties of TiCxOy, using first principles calculations based on the density functional theory and pseudopotential method, within the generalized gradient approximation for the exchange–correlation functional. These calculations provide the lattice parameter, density of states, cohesive energy, elastic constants and moduli as a function of carbon and oxygen content. The calculated values of lattice parameters and elastic moduli are generally in good agreement with experiments and compare well with other theoretical results. |
publishDate |
2007 |
dc.date.none.fl_str_mv |
2007-05 2007-05-01T00:00:00Z |
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/1822/6355 |
url |
http://hdl.handle.net/1822/6355 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
"Plasma processes and polymers". ISSN 1612-8850. 4 (May 2007) S195-S199. 1612-8850 10.1002/ppap.200730610 |
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 |
Wiley |
publisher.none.fl_str_mv |
Wiley |
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 |
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1799132258484879360 |