TY - JOUR
T1 - Iron chromium potential to model high-chromium ferritic alloys
AU - Bonny, Giovanni
AU - Pasianot, Roberto
AU - Terentyev, Dmitry
AU - Malerba, Lorenzo
A2 - Castin, Nicolas
N1 - Score = 10
PY - 2011/2/8
Y1 - 2011/2/8
N2 - We present an Fe-Cr interatomic potential to model high-Cr ferritic alloys. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The developed potential is also benchmarked against other potentials available in literature. It shows particularly good agreement with the DFT obtained mixing enthalpy of the random alloy, the formation energy of intermetallics and experimental excess vibrational entropy and phase diagram. In addition, DFT calculated point-defect properties, both interstitial and substitutional, are well reproduced, as is the screw dislocation core structure. As a first validation of the potential, we study the precipitation hardening of Fe-Cr alloys via static simulations of the interaction between Cr precipitates and screw dislocations. It is concluded that the description of the dislocation core modification near a precipitate might have a significant influence on the interaction mechanisms observed in dynamic simulations.
AB - We present an Fe-Cr interatomic potential to model high-Cr ferritic alloys. The potential is fitted to thermodynamic and point-defect properties obtained from density functional theory (DFT) calculations and experiments. The developed potential is also benchmarked against other potentials available in literature. It shows particularly good agreement with the DFT obtained mixing enthalpy of the random alloy, the formation energy of intermetallics and experimental excess vibrational entropy and phase diagram. In addition, DFT calculated point-defect properties, both interstitial and substitutional, are well reproduced, as is the screw dislocation core structure. As a first validation of the potential, we study the precipitation hardening of Fe-Cr alloys via static simulations of the interaction between Cr precipitates and screw dislocations. It is concluded that the description of the dislocation core modification near a precipitate might have a significant influence on the interaction mechanisms observed in dynamic simulations.
KW - interatomic potential
KW - atomistic modelling
KW - iron chromium alloys
KW - thermodynamics
KW - dislocations
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_112342
UR - http://knowledgecentre.sckcen.be/so2/bibref/7866
U2 - 10.1080/14786435.2010.545780
DO - 10.1080/14786435.2010.545780
M3 - Article
SN - 0031-8086
VL - 91
SP - 1724
EP - 1746
JO - Philosophical Magazine
JF - Philosophical Magazine
IS - 12
ER -