Publicação
First principles study of point defects in titanium oxycarbide
| 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. |
|---|---|
| Autores principais: | Pinto, H. |
| Outros Autores: | Coutinho, J.; Ramos, Marta M. D.; Vaz, F.; Marques, L. |
| Assunto: | Defect formation Titanium oxide Titanium carbide |
| Ano: | 2009 |
| País: | Portugal |
| Tipo de documento: | artigo |
| Tipo de acesso: | acesso aberto |
| Instituição associada: | Universidade do Minho |
| Idioma: | inglês |
| Origem: | RepositóriUM - Universidade do Minho |
| _version_ | 1867437978470580224 |
|---|---|
| author | Pinto, H. |
| author2 | Coutinho, J. Ramos, Marta M. D. Vaz, F. Marques, L. |
| author2_role | author author author author |
| author_facet | Pinto, H. Coutinho, J. Ramos, Marta M. D. Vaz, F. Marques, L. |
| author_role | author |
| contributor_name_str_mv | RepositóriUM - Universidade do Minho |
| country_str | PT |
| creators_json_txt | [{\"Person.name\":\"Pinto, H.\"},{\"Person.name\":\"Coutinho, J.\"},{\"Person.name\":\"Ramos, Marta M. D.\"},{\"Person.name\":\"Vaz, F.\"},{\"Person.name\":\"Marques, L.\"}] |
| datacite.contributors.contributor.contributorName.fl_str_mv | RepositóriUM - Universidade do Minho |
| datacite.creators.creator.creatorName.fl_str_mv | Pinto, H. Coutinho, J. Ramos, Marta M. D. Vaz, F. Marques, L. |
| datacite.date.Accepted.fl_str_mv | 2009-12-01T00:00:00Z |
| datacite.date.available.fl_str_mv | 2011-07-28T14:45:53Z |
| datacite.date.embargoed.fl_str_mv | 2011-07-28T14:45:53Z |
| datacite.rights.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| datacite.subjects.subject.fl_str_mv | Defect formation Titanium oxide Titanium carbide |
| datacite.titles.title.fl_str_mv | First principles study of point defects in titanium oxycarbide |
| dc.contributor.none.fl_str_mv | RepositóriUM - Universidade do Minho |
| dc.creator.none.fl_str_mv | Pinto, H. Coutinho, J. Ramos, Marta M. D. Vaz, F. Marques, L. |
| dc.date.Accepted.fl_str_mv | 2009-12-01T00:00:00Z |
| dc.date.available.fl_str_mv | 2011-07-28T14:45:53Z |
| dc.date.embargoed.fl_str_mv | 2011-07-28T14:45:53Z |
| dc.format.none.fl_str_mv | application/pdf |
| dc.identifier.none.fl_str_mv | https://hdl.handle.net/1822/13175 |
| dc.language.none.fl_str_mv | eng |
| dc.publisher.none.fl_str_mv | Elsevier |
| dc.rights.none.fl_str_mv | http://purl.org/coar/access_right/c_abf2 |
| dc.subject.none.fl_str_mv | Defect formation Titanium oxide Titanium carbide |
| dc.title.fl_str_mv | First principles study of point defects in titanium oxycarbide |
| dc.type.none.fl_str_mv | http://purl.org/coar/resource_type/c_6501 |
| 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. |
| dirty | 0 |
| eu_rights_str_mv | openAccess |
| format | article |
| fulltext.url.fl_str_mv | https://repositorium.uminho.pt/bitstreams/fedcc255-2e08-480c-ae3d-0b956a0e8ec5/download |
| id | rum_9062dc6be12e92e89eb71cd59549d59f |
| identifier.url.fl_str_mv | https://hdl.handle.net/1822/13175 |
| instacron_str | repositorium |
| institution | Universidade do Minho |
| instname_str | Universidade do Minho |
| language | eng |
| network_acronym_str | rum |
| network_name_str | RepositóriUM - Universidade do Minho |
| oai_identifier_str | oai:repositorium.uminho.pt:1822/13175 |
| organization_str_mv | urn:organizationAcronym:repositorium |
| person_str_mv | Pinto, H. Coutinho, J. Ramos, Marta M. D. Vaz, F. Marques, L. |
| publishDate | 2009 |
| publisher.none.fl_str_mv | Elsevier |
| reponame_str | RepositóriUM - Universidade do Minho |
| repository_id_str | urn:repositoryAcronym:rum |
| service_str_mv | urn:repositoryAcronym:rum |
| spelling | engElsevierporWe 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.application/pdfporFirst principles study of point defects in titanium oxycarbidePinto, H.Coutinho, J.Ramos, Marta M. D.Vaz, F.Marques, L.HostingInstitutionOrganizationalRepositóriUM - Universidade do Minhoe-mailmailto:repositorium@usdb.uminho.ptrepositorium@usdb.uminho.ptISSNIsPartOf0921-5107DOIIsPartOf10.1016/j.mseb.2009.08.0112011-07-28T14:45:53Z2009-122009-12-01T00:00:00ZHandlehttps://hdl.handle.net/1822/13175http://purl.org/coar/access_right/c_abf2open accessDefect formationTitanium oxideTitanium carbide112581 bytesliteraturehttp://purl.org/coar/resource_type/c_6501journal articlehttp://purl.org/coar/access_right/c_abf2application/pdffulltexthttps://repositorium.uminho.pt/bitstreams/fedcc255-2e08-480c-ae3d-0b956a0e8ec5/download |
| spellingShingle | First principles study of point defects in titanium oxycarbide Pinto, H. Defect formation Titanium oxide Titanium carbide |
| status | SINGLETON |
| subject.fl_str_mv | Defect formation Titanium oxide Titanium carbide |
| title | 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_short | First principles study of point defects in titanium oxycarbide |
| title_sort | First principles study of point defects in titanium oxycarbide |
| topic | Defect formation Titanium oxide Titanium carbide |
| topic_facet | Defect formation Titanium oxide Titanium carbide |
| url | https://hdl.handle.net/1822/13175 |
| visible | 1 |