Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística

Detalhes bibliográficos
Autor(a) principal: Santos, Aleff de Jesus
Data de Publicação: 2022
Tipo de documento: Dissertação
Idioma: por
Título da fonte: Repositório Institucional da UFS
Texto Completo: http://ri.ufs.br/jspui/handle/riufs/16691
Resumo: Making use of the static computational modeling method to study structural and intrinsic and extrinsic defects in MWO4, M = Co, Mn and Cu. Potential parameters that reproduce the structural and physical properties of the 3 tungstates, in addition to the precursor oxides related to the materials studied, were modeled. Next, the solution energies for the intrinsic defects were calculated, and we observed that those involving oxygen vacancy have the lowest solution energy. Finally, defects arising from the insertion of divalent and trivalent ions into the tungstate lattice were studied. All calculations were done using the GULP computational package. From the data obtained from the simulations, it is obtained that the most likely defect is when the dopant replaces the divalent ion site M, with charge compensation mechanism by self-compensation for divalent dopants and oxygen interstitial for trivalent dopants.
id UFS-2_f13aae9f8fe89ea8fb6617cd2b4d17b9
oai_identifier_str oai:ufs.br:riufs/16691
network_acronym_str UFS-2
network_name_str Repositório Institucional da UFS
repository_id_str
spelling Santos, Aleff de JesusRezende, Marcos Vinícius dos Santos2022-10-25T23:26:21Z2022-10-25T23:26:21Z2022-08-31SANTOS, Aleff de Jesus. Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística. 2022. 96 f. Dissertação (Mestrado em Física) – Universidade Federal de Sergipe, São Cristóvão, 2022.http://ri.ufs.br/jspui/handle/riufs/16691Making use of the static computational modeling method to study structural and intrinsic and extrinsic defects in MWO4, M = Co, Mn and Cu. Potential parameters that reproduce the structural and physical properties of the 3 tungstates, in addition to the precursor oxides related to the materials studied, were modeled. Next, the solution energies for the intrinsic defects were calculated, and we observed that those involving oxygen vacancy have the lowest solution energy. Finally, defects arising from the insertion of divalent and trivalent ions into the tungstate lattice were studied. All calculations were done using the GULP computational package. From the data obtained from the simulations, it is obtained that the most likely defect is when the dopant replaces the divalent ion site M, with charge compensation mechanism by self-compensation for divalent dopants and oxygen interstitial for trivalent dopants.Fazendo uso do método de modelagem computacional estática para o estudo estrutural e de defeitos intrínsecos e extrínsecos no MWO4, M = Co, Mn e Cu. Foi modelado parâmetros de potenciais que reproduzem as propriedades estruturais e físicas dos 3 tungstatos, além dos óxidos precursores relacionados aos materiais estudados. Em seguida, as energias de solução para os defeitos intrínsecos foram calculadas e observamos que aqueles envolvendo vacância de oxigênio são os que possuem menor energia de solução. Por fim, foi estudado defeitos provenientes da inserção de íons divalentes e trivalentes na rede dos tungstatos. Todos os cálculos foram feitos através do pacote computacional GULP. Dos dados obtidos das simulações, obtém-se que o defeito mais provável é quando o dopante substitui o sítio do íon divalente M, com mecanismo de compensação de carga por autocompensação para os dopantes divalentes e interstício de oxigênio pra os dopantes trivalentes.Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPESSão CristóvãoporSimulação atomísticaTungstatosWolframitaPrograma GULPDefeitosCristaisAtomistic simulationTungstateWolframiteGULP programDefectsCrystalsCIENCIAS EXATAS E DA TERRA::FISICADefeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomísticainfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/masterThesisPós-Graduação em FísicaUniversidade Federal de Sergipereponame:Repositório Institucional da UFSinstname:Universidade Federal de Sergipe (UFS)instacron:UFSinfo:eu-repo/semantics/openAccessLICENSElicense.txtlicense.txttext/plain; charset=utf-81475https://ri.ufs.br/jspui/bitstream/riufs/16691/1/license.txt098cbbf65c2c15e1fb2e49c5d306a44cMD51ORIGINALALEFF_JESUS_SANTOS.pdfALEFF_JESUS_SANTOS.pdfapplication/pdf9045140https://ri.ufs.br/jspui/bitstream/riufs/16691/2/ALEFF_JESUS_SANTOS.pdfdcd8a72a8005584f53b47004dad4e4c5MD52TEXTALEFF_JESUS_SANTOS.pdf.txtALEFF_JESUS_SANTOS.pdf.txtExtracted texttext/plain154069https://ri.ufs.br/jspui/bitstream/riufs/16691/3/ALEFF_JESUS_SANTOS.pdf.txt00e0800c8c95e21ad9860ba7448c43b7MD53THUMBNAILALEFF_JESUS_SANTOS.pdf.jpgALEFF_JESUS_SANTOS.pdf.jpgGenerated Thumbnailimage/jpeg1272https://ri.ufs.br/jspui/bitstream/riufs/16691/4/ALEFF_JESUS_SANTOS.pdf.jpg7586a24777ce2d659f7ff04cc5163562MD54riufs/166912022-10-25 20:26:41.857oai:ufs.br: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Repositório InstitucionalPUBhttps://ri.ufs.br/oai/requestrepositorio@academico.ufs.bropendoar:2022-10-25T23:26:41Repositório Institucional da UFS - Universidade Federal de Sergipe (UFS)false
dc.title.pt_BR.fl_str_mv Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística
title Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística
spellingShingle Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística
Santos, Aleff de Jesus
Simulação atomística
Tungstatos
Wolframita
Programa GULP
Defeitos
Cristais
Atomistic simulation
Tungstate
Wolframite
GULP program
Defects
Crystals
CIENCIAS EXATAS E DA TERRA::FISICA
title_short Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística
title_full Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística
title_fullStr Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística
title_full_unstemmed Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística
title_sort Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística
author Santos, Aleff de Jesus
author_facet Santos, Aleff de Jesus
author_role author
dc.contributor.author.fl_str_mv Santos, Aleff de Jesus
dc.contributor.advisor1.fl_str_mv Rezende, Marcos Vinícius dos Santos
contributor_str_mv Rezende, Marcos Vinícius dos Santos
dc.subject.por.fl_str_mv Simulação atomística
Tungstatos
Wolframita
Programa GULP
Defeitos
Cristais
topic Simulação atomística
Tungstatos
Wolframita
Programa GULP
Defeitos
Cristais
Atomistic simulation
Tungstate
Wolframite
GULP program
Defects
Crystals
CIENCIAS EXATAS E DA TERRA::FISICA
dc.subject.eng.fl_str_mv Atomistic simulation
Tungstate
Wolframite
GULP program
Defects
Crystals
dc.subject.cnpq.fl_str_mv CIENCIAS EXATAS E DA TERRA::FISICA
description Making use of the static computational modeling method to study structural and intrinsic and extrinsic defects in MWO4, M = Co, Mn and Cu. Potential parameters that reproduce the structural and physical properties of the 3 tungstates, in addition to the precursor oxides related to the materials studied, were modeled. Next, the solution energies for the intrinsic defects were calculated, and we observed that those involving oxygen vacancy have the lowest solution energy. Finally, defects arising from the insertion of divalent and trivalent ions into the tungstate lattice were studied. All calculations were done using the GULP computational package. From the data obtained from the simulations, it is obtained that the most likely defect is when the dopant replaces the divalent ion site M, with charge compensation mechanism by self-compensation for divalent dopants and oxygen interstitial for trivalent dopants.
publishDate 2022
dc.date.accessioned.fl_str_mv 2022-10-25T23:26:21Z
dc.date.available.fl_str_mv 2022-10-25T23:26:21Z
dc.date.issued.fl_str_mv 2022-08-31
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/masterThesis
format masterThesis
status_str publishedVersion
dc.identifier.citation.fl_str_mv SANTOS, Aleff de Jesus. Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística. 2022. 96 f. Dissertação (Mestrado em Física) – Universidade Federal de Sergipe, São Cristóvão, 2022.
dc.identifier.uri.fl_str_mv http://ri.ufs.br/jspui/handle/riufs/16691
identifier_str_mv SANTOS, Aleff de Jesus. Defeitos dos tungstatos MWO4 (M = Co, Mn e Cu) por simulação atomística. 2022. 96 f. Dissertação (Mestrado em Física) – Universidade Federal de Sergipe, São Cristóvão, 2022.
url http://ri.ufs.br/jspui/handle/riufs/16691
dc.language.iso.fl_str_mv por
language por
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.program.fl_str_mv Pós-Graduação em Física
dc.publisher.initials.fl_str_mv Universidade Federal de Sergipe
dc.source.none.fl_str_mv reponame:Repositório Institucional da UFS
instname:Universidade Federal de Sergipe (UFS)
instacron:UFS
instname_str Universidade Federal de Sergipe (UFS)
instacron_str UFS
institution UFS
reponame_str Repositório Institucional da UFS
collection Repositório Institucional da UFS
bitstream.url.fl_str_mv https://ri.ufs.br/jspui/bitstream/riufs/16691/1/license.txt
https://ri.ufs.br/jspui/bitstream/riufs/16691/2/ALEFF_JESUS_SANTOS.pdf
https://ri.ufs.br/jspui/bitstream/riufs/16691/3/ALEFF_JESUS_SANTOS.pdf.txt
https://ri.ufs.br/jspui/bitstream/riufs/16691/4/ALEFF_JESUS_SANTOS.pdf.jpg
bitstream.checksum.fl_str_mv 098cbbf65c2c15e1fb2e49c5d306a44c
dcd8a72a8005584f53b47004dad4e4c5
00e0800c8c95e21ad9860ba7448c43b7
7586a24777ce2d659f7ff04cc5163562
bitstream.checksumAlgorithm.fl_str_mv MD5
MD5
MD5
MD5
repository.name.fl_str_mv Repositório Institucional da UFS - Universidade Federal de Sergipe (UFS)
repository.mail.fl_str_mv repositorio@academico.ufs.br
_version_ 1802110659013378048

Registros relacionados