Influence of oxygen addition on the structural and elastic properties of TiC thin films

Detalhes bibliográficos
Autor(a) principal: Marques, L.
Data de Publicação: 2007
Outros Autores: Fernandes, Ana C., Vaz, F., Ramos, Marta M. D.
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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spelling 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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