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dc.contributor.author
Bonny, G.
dc.contributor.author
Pasianot, Roberto Cesar
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dc.contributor.author
Terentyev, D.
dc.contributor.author
Malerba, L.
dc.date.available
2023-03-30T12:29:45Z
dc.date.issued
2011-04
dc.identifier.citation
Bonny, G.; Pasianot, Roberto Cesar; Terentyev, D.; Malerba, L.; Iron chromium potential to model high-chromium ferritic alloys; Taylor & Francis Ltd; Philosophical Magazine; 91; 12; 4-2011; 1724-1746
dc.identifier.issn
1478-6435
dc.identifier.uri
http://hdl.handle.net/11336/192108
dc.description.abstract
We present an FeCr interatomic potential to model high-Cr ferritic alloys.The potential is fitted to thermodynamic and point-defect propertiesobtained from density functional theory (DFT) calculations and experi-ments. The developed potential is also benchmarked against otherpotentials available in literature. It shows particularly good agreementwith the DFT obtained mixing enthalpy of the random alloy, the formationenergy of intermetallics and experimental excess vibrational entropy andphase diagram. In addition, DFT calculated point-defect properties,both interstitial and substitutional, are well reproduced, as is the screwdislocation core structure. As a first validation of the potential, we studythe precipitation hardening of FeCr alloys via static simulations of theinteraction between Cr precipitates and screw dislocations. It is concludedthat the description of the dislocation core modification near a precipitatemight have a significant influence on the interaction mechanisms observedin dynamic simulations.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Taylor & Francis Ltd
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
ATOMISTIC MODELLING
dc.subject
DISLOCATIONS
dc.subject
INTERATOMIC POTENTIAL
dc.subject
IRON CHROMIUM ALLOYS
dc.subject
THERMODYNAMICS
dc.subject.classification
Otras Ingeniería de los Materiales
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dc.subject.classification
Ingeniería de los Materiales
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dc.subject.classification
INGENIERÍAS Y TECNOLOGÍAS
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dc.title
Iron chromium potential to model high-chromium ferritic alloys
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2023-03-29T17:23:04Z
dc.journal.volume
91
dc.journal.number
12
dc.journal.pagination
1724-1746
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Londres
dc.description.fil
Fil: Bonny, G.. No especifíca;
dc.description.fil
Fil: Pasianot, Roberto Cesar. Universidad Nacional de San Martín. Instituto Sabato; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina. Comisión Nacional de Energía Atómica; Argentina
dc.description.fil
Fil: Terentyev, D.. No especifíca;
dc.description.fil
Fil: Malerba, L.. No especifíca;
dc.journal.title
Philosophical Magazine
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://www.tandfonline.com/doi/abs/10.1080/14786435.2010.545780
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1080/14786435.2010.545780
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