TY - JOUR
T1 - Interatomic potentials for alloys: Fitting concentration dependent properties
AU - Bonny, Giovanni
AU - Pasianot, Roberto C.
AU - Malerba, Lorenzo
A2 - Lucon, Enrico
N1 - Score = 10
PY - 2009/3/11
Y1 - 2009/3/11
N2 - A detailed analysis of the embedded atom method and Finnis–Sinclair formalisms
is performed, showing their limitations to fit concentration dependent properties
of alloys. Two empirical extensions of the former methods, so-called two-band
model and concentration dependent model, are analysed in depth, and their
heuristic equivalence is shown. An algorithm is proposed for the two-band model,
capable of fitting concentration dependent properties of the alloy, such as mixing
enthalpy and bulk modulus. The algorithm is then applied to the Fe-Cr system,
deriving two interatomic potentials that closely reproduce Fe-Cr’s complex
mixing enthalpy.
AB - A detailed analysis of the embedded atom method and Finnis–Sinclair formalisms
is performed, showing their limitations to fit concentration dependent properties
of alloys. Two empirical extensions of the former methods, so-called two-band
model and concentration dependent model, are analysed in depth, and their
heuristic equivalence is shown. An algorithm is proposed for the two-band model,
capable of fitting concentration dependent properties of the alloy, such as mixing
enthalpy and bulk modulus. The algorithm is then applied to the Fe-Cr system,
deriving two interatomic potentials that closely reproduce Fe-Cr’s complex
mixing enthalpy.
KW - interatomic potential
KW - embedded atom method
KW - Finnis–Sinclair
KW - twoband
UR - http://ecm.sckcen.be/OTCS/llisapi.dll/open/ezp_95799
UR - http://knowledgecentre.sckcen.be/so2/bibref/5737
U2 - 10.1080/14786430902720994
DO - 10.1080/14786430902720994
M3 - Article
SN - 1478-6435
VL - 89
SP - 711
EP - 725
JO - Philosophical Magazine
JF - Philosophical Magazine
IS - 8
ER -