First principles study of point defects in titanium oxycarbide

Detalhes bibliográficos
Autor(a) principal: Pinto, H.
Data de Publicação: 2009
Outros Autores: Coutinho, J., Ramos, Marta M. D., Vaz, F., Marques, L.
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/1822/13175
Resumo: We have performed first principles density functional theory calculations to study the formation energy of point defects in TiC, TiO and TiCO compounds. The formation energy of isolated vacancies were obtained for different equilibrium conditions. For binary compounds, we have also calculated the formation energy of antisite defects. It was found that the defect formation energies strongly depend on the chemical environment. Our results show that C vacancies are easily formed in TiC and TiCO. For the TiO compound, Ti vacancies are highly probable to occur and O vacancies are also easily formed under titanium rich atmosphere.
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spelling First principles study of point defects in titanium oxycarbideDefect formationTitanium oxideTitanium carbideScience & TechnologyWe have performed first principles density functional theory calculations to study the formation energy of point defects in TiC, TiO and TiCO compounds. The formation energy of isolated vacancies were obtained for different equilibrium conditions. For binary compounds, we have also calculated the formation energy of antisite defects. It was found that the defect formation energies strongly depend on the chemical environment. Our results show that C vacancies are easily formed in TiC and TiCO. For the TiO compound, Ti vacancies are highly probable to occur and O vacancies are also easily formed under titanium rich atmosphere.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência , Tecnologia, Inovação” – CONC-REEQ/443/EEI/2005, POCTI/CTM/69362/2006ElsevierUniversidade do MinhoPinto, H.Coutinho, J.Ramos, Marta M. D.Vaz, F.Marques, L.2009-122009-12-01T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/1822/13175eng0921-510710.1016/j.mseb.2009.08.011http://www.sciencedirect.com/info: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:RCAAP2023-07-21T11:57:31Zoai:repositorium.sdum.uminho.pt:1822/13175Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T18:47:10.876178Repositório 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 First principles study of point defects in titanium oxycarbide
title First principles study of point defects in titanium oxycarbide
spellingShingle First principles study of point defects in titanium oxycarbide
Pinto, H.
Defect formation
Titanium oxide
Titanium carbide
Science & Technology
title_short First principles study of point defects in titanium oxycarbide
title_full First principles study of point defects in titanium oxycarbide
title_fullStr First principles study of point defects in titanium oxycarbide
title_full_unstemmed First principles study of point defects in titanium oxycarbide
title_sort First principles study of point defects in titanium oxycarbide
author Pinto, H.
author_facet Pinto, H.
Coutinho, J.
Ramos, Marta M. D.
Vaz, F.
Marques, L.
author_role author
author2 Coutinho, J.
Ramos, Marta M. D.
Vaz, F.
Marques, L.
author2_role author
author
author
author
dc.contributor.none.fl_str_mv Universidade do Minho
dc.contributor.author.fl_str_mv Pinto, H.
Coutinho, J.
Ramos, Marta M. D.
Vaz, F.
Marques, L.
dc.subject.por.fl_str_mv Defect formation
Titanium oxide
Titanium carbide
Science & Technology
topic Defect formation
Titanium oxide
Titanium carbide
Science & Technology
description We have performed first principles density functional theory calculations to study the formation energy of point defects in TiC, TiO and TiCO compounds. The formation energy of isolated vacancies were obtained for different equilibrium conditions. For binary compounds, we have also calculated the formation energy of antisite defects. It was found that the defect formation energies strongly depend on the chemical environment. Our results show that C vacancies are easily formed in TiC and TiCO. For the TiO compound, Ti vacancies are highly probable to occur and O vacancies are also easily formed under titanium rich atmosphere.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
2009-12-01T00:00:00Z
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/1822/13175
url http://hdl.handle.net/1822/13175
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 0921-5107
10.1016/j.mseb.2009.08.011
http://www.sciencedirect.com/
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
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