Artículo
Iron chromium potential to model high-chromium ferritic alloys
Fecha de publicación:
04/2011
Editorial:
Taylor & Francis Ltd
Revista:
Philosophical Magazine
ISSN:
1478-6435
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
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.
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Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
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
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