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dc.contributor.author
Forti, M. D.
dc.contributor.author
Alonso, Paula Regina
dc.contributor.author
Gargano, Pablo Hugo
dc.contributor.author
Balbuena, Perla Beatriz
dc.contributor.author
Rubiolo, Gerardo Hector
dc.date.available
2018-05-28T15:49:36Z
dc.date.issued
2016-05
dc.identifier.citation
Forti, M. D.; Alonso, Paula Regina; Gargano, Pablo Hugo; Balbuena, Perla Beatriz; Rubiolo, Gerardo Hector; A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe 3 O 4 interfaces; Elsevier Science; Surface Science; 647; 5-2016; 55-65
dc.identifier.issn
0039-6028
dc.identifier.uri
http://hdl.handle.net/11336/46250
dc.description.abstract
The adhesion at Fe/Fe3O4 interface is one of the critical pieces of information that is often lacking upon designing the protective magnetite layer on the inner surfaces of carbon steel piping or upon modeling the scale removal mechanism for optimization of industrial descaling of the wire or strip surface of carbon steel after hot rolling process. In this context, we have performed ab initio DFT calculations to determine the atomic structure, work of separation (γ), and bonding character of the Fe(001)/Fe<sub>3</sub>O<sub>4</sub>(001) interface. Three candidate interface geometries were considered, including Fe and FeO<sub>2</sub> terminations of the oxide. The minimization of the forces resulted in substantial changes to the atomic structure of the metal and oxide layer at both side of the interface, and also of the subsurface layer of the oxide in the case of Fe-terminated oxide slab. Moreover, the relaxation of the geometry in one of the two considered Fe-terminated oxide interface leads to completely unstable interface structures. By applying several methods of analysis, we have thoroughly characterized the electronic structure and have determined that the dominant bonding mechanism is the metallic-ionic interaction between the iron atoms of both metal and oxide slabs. Our calculations predict γ ≈ 1.42 J/m<sup>2</sup> regardless of the interfacial stoichiometry.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Science
dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Metal-Oxide Interfaces
dc.subject
Iron
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Magnetite
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Work of Separation
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Surface Energy
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Density-Functional Calculations
dc.subject.classification
Ingeniería de los Materiales
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Ingeniería de los Materiales
dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
dc.title
A DFT study of atomic structure and adhesion at the Fe(BCC)/Fe 3 O 4 interfaces
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-05-28T14:41:31Z
dc.journal.volume
647
dc.journal.pagination
55-65
dc.journal.pais
Países Bajos
dc.journal.ciudad
Amsterdam
dc.description.fil
Fil: Forti, M. D.. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
dc.description.fil
Fil: Alonso, Paula Regina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
dc.description.fil
Fil: Gargano, Pablo Hugo. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
dc.description.fil
Fil: Balbuena, Perla Beatriz. Texas A&M University; Estados Unidos
dc.description.fil
Fil: Rubiolo, Gerardo Hector. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina. Universidad Nacional de San Martín. Instituto Sabato; Argentina
dc.journal.title
Surface Science
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1016/j.susc.2015.12.013
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S003960281500415
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