Numerical prediction of thermodynamic properties of iron–chromium alloys using semi-empirical cohesive models: The state of the art
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G. Bonnya, b, R.C. Pasianotc, d, L. Malerbaa, 
, 
, A. Caroe, P. Olssonf and M.Yu. Lavrentievg
aNuclear Materials Science Institute, SCK CEN, Boeretang 200, 2400 Mol, Belgium
bCenter for Molecular Modeling, Ghent University, Proeftuinstraat 86, B-9000 Gent, Belgium
cDepartamento de Materiales, CAC-CNEA, Avda. Gral. Paz 1499, 1650 San Martín, Pcia. Buenos Aires, Argentina
dCONICET, Avda. Rivadavia 1917, 1033 Buenos Aires, Argentina
eLawrence Livermore National Laboratory, Chemistry, Materials and Life Sciences Directorate, Livermore, CA 94550, USA
fDepartment Matériaux et Mécanique des Composants, Electricité de France, F-77250 Moret-Sur-Loing, France
gEURATOM/UKAEA Fusion Association, Culham Science Centre, Oxfordshire OX14 3DB, United Kingdom
Abstract
In this work the capability of existing cohesive models to predict the thermodynamic properties of Fe–Cr alloys are critically evaluated and compared. The two-band model and the concentration-dependent model, which are independently developed extensions of the embedded-atom method, are demonstrated to be equivalent and equally capable of reproducing the thermodynamic properties of Fe–Cr alloys. The existing potentials fitted with these formalisms are discussed and compared with an existing cluster expansion model. The phase diagram corresponding to these models is evaluated using different but complementary methods. The influence of mixing enthalpy, low-energy states and vibrational entropy on the phase diagram is examined for the different cohesive models.
PACS classification codes: 64.70.K−; 64.70.kd
Corresponding author. Tel.: +32 14 333090; fax: +32 14 321216.
