DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface

NiTi alloy has important properties such as shape-memory, super-plasticity, resistance, and biocompatibility, therefore is frequently used in biomedical devices. We studied the oxidized form of this alloy and possible Ni segregation in three possible models for the TiO/NiTi interface: i) the perfect...

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Autores: Juan, J., Orazi, V,, Sandoval, M., Bechthold, P., Hernández Laguna, Alfonso, Sainz-Díaz, C. Ignacio, González, E.A., Jenko, M, Jasen, P.V.
Tipo de recurso: artículo
Estado:Versión aceptada para publicación
Fecha de publicación:2019
País:España
Institución:Consejo Superior de Investigaciones Científicas (CSIC)
Repositorio:DIGITAL.CSIC. Repositorio Institucional del CSIC
OAI Identifier:oai:digital.csic.es:10261/205030
Acceso en línea:http://hdl.handle.net/10261/205030
Access Level:acceso abierto
Palabra clave:Titanium dioxide
DFT
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spelling DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interfaceJuan, J.Orazi, V,Sandoval, M.Bechthold, P.Hernández Laguna, AlfonsoSainz-Díaz, C. IgnacioGonzález, E.A.Jenko, MJasen, P.V.Titanium dioxideDFTNiTi alloy has important properties such as shape-memory, super-plasticity, resistance, and biocompatibility, therefore is frequently used in biomedical devices. We studied the oxidized form of this alloy and possible Ni segregation in three possible models for the TiO/NiTi interface: i) the perfect interface; ii) the Ni enriched interface and iii) with oxygen vacancies in the TiO coating. We used DFT + U calculations for TiO, because Hubbard correction encourages localization of the excess electronic charge and improves the DFT results. A standard spin polarized DFT was used for NiTi. We obtained the optimized geometries for each model and computed segregation energy, electronic structure, magnetic moment and bond order for the interface and for Ni segregation. Our calculations indicated that Ti species are present at the interface, while in the bulk of the oxide layer the species is the Ti. Also, the electronic structure show that the metallic character of the alloy is unaffected by the interaction with oxygen. These results are consistent with experimental data from literature. Ni enriched interface containing O vacancies show a strong geometric distortion in the TiO layers. In all cases, Ni segregation is an a thermodynamically unfavorable process, helping to understand the biocompatibility of NiTi alloy.Our work was supported by ANPCyT through PICT 2016 Raíces N° 2016-4085 Res. N° 285/16 and PICT 2016 N°2016-4094 Res. N° 285/16 research grants, as well as by SGCyT-UNS. PB, EAG and PVJ are members of CONICET. JJ, MS and VO are fellow researchers at this institution. In addition, AHL and CISD acknowledge the Spanish MINCINN project grants FIS2016-77692-C2-2P and PCIN-2017-098, along with FEDER European funds. Calculations have been performed in the Alhambra Computing Center of University of Granada and in the CSIC Computational Center. Particularly, we acknowledge to Dr. Santiago Melchor Ferrer from University of Granada.Elsevier BVMinisterio de Ciencia e Innovación (España)European CommissionConsejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]2020202020192020info:eu-repo/semantics/articlehttp://purl.org/coar/resource_type/c_6501Postprintinfo:eu-repo/semantics/acceptedVersionhttp://hdl.handle.net/10261/205030reponame:DIGITAL.CSIC. Repositorio Institucional del CSICinstname:Consejo Superior de Investigaciones Científicas (CSIC)Inglés#PLACEHOLDER_PARENT_METADATA_VALUE##PLACEHOLDER_PARENT_METADATA_VALUE#info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-77692-C2-2-Pinfo:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PCIN-2017-098http://dx.doi.org/10.1016/j.apsusc.2019.05.336Síinfo:eu-repo/semantics/openAccessoai:digital.csic.es:10261/2050302026-05-22T06:33:51Z
dc.title.none.fl_str_mv DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface
title DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface
spellingShingle DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface
Juan, J.
Titanium dioxide
DFT
title_short DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface
title_full DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface
title_fullStr DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface
title_full_unstemmed DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface
title_sort DFT study of Ni segregation at the B2-NiTi(110)/rutile-TiO2(110) interface
dc.creator.none.fl_str_mv Juan, J.
Orazi, V,
Sandoval, M.
Bechthold, P.
Hernández Laguna, Alfonso
Sainz-Díaz, C. Ignacio
González, E.A.
Jenko, M
Jasen, P.V.
author Juan, J.
author_facet Juan, J.
Orazi, V,
Sandoval, M.
Bechthold, P.
Hernández Laguna, Alfonso
Sainz-Díaz, C. Ignacio
González, E.A.
Jenko, M
Jasen, P.V.
author_role author
author2 Orazi, V,
Sandoval, M.
Bechthold, P.
Hernández Laguna, Alfonso
Sainz-Díaz, C. Ignacio
González, E.A.
Jenko, M
Jasen, P.V.
author2_role author
author
author
author
author
author
author
author
dc.contributor.none.fl_str_mv Ministerio de Ciencia e Innovación (España)
European Commission
Consejo Superior de Investigaciones Científicas [https://ror.org/02gfc7t72]
dc.subject.none.fl_str_mv Titanium dioxide
DFT
topic Titanium dioxide
DFT
description NiTi alloy has important properties such as shape-memory, super-plasticity, resistance, and biocompatibility, therefore is frequently used in biomedical devices. We studied the oxidized form of this alloy and possible Ni segregation in three possible models for the TiO/NiTi interface: i) the perfect interface; ii) the Ni enriched interface and iii) with oxygen vacancies in the TiO coating. We used DFT + U calculations for TiO, because Hubbard correction encourages localization of the excess electronic charge and improves the DFT results. A standard spin polarized DFT was used for NiTi. We obtained the optimized geometries for each model and computed segregation energy, electronic structure, magnetic moment and bond order for the interface and for Ni segregation. Our calculations indicated that Ti species are present at the interface, while in the bulk of the oxide layer the species is the Ti. Also, the electronic structure show that the metallic character of the alloy is unaffected by the interaction with oxygen. These results are consistent with experimental data from literature. Ni enriched interface containing O vacancies show a strong geometric distortion in the TiO layers. In all cases, Ni segregation is an a thermodynamically unfavorable process, helping to understand the biocompatibility of NiTi alloy.
publishDate 2019
dc.date.none.fl_str_mv 2019
2020
2020
2020
dc.type.none.fl_str_mv info:eu-repo/semantics/article
http://purl.org/coar/resource_type/c_6501
Postprint
info:eu-repo/semantics/acceptedVersion
format article
status_str acceptedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/10261/205030
url http://hdl.handle.net/10261/205030
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv #PLACEHOLDER_PARENT_METADATA_VALUE#
#PLACEHOLDER_PARENT_METADATA_VALUE#
info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2016-77692-C2-2-P
info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/PCIN-2017-098
http://dx.doi.org/10.1016/j.apsusc.2019.05.336
Sí
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.publisher.none.fl_str_mv Elsevier BV
publisher.none.fl_str_mv Elsevier BV
dc.source.none.fl_str_mv reponame:DIGITAL.CSIC. Repositorio Institucional del CSIC
instname:Consejo Superior de Investigaciones Científicas (CSIC)
instname_str Consejo Superior de Investigaciones Científicas (CSIC)
reponame_str DIGITAL.CSIC. Repositorio Institucional del CSIC
collection DIGITAL.CSIC. Repositorio Institucional del CSIC
repository.name.fl_str_mv
repository.mail.fl_str_mv
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