Numerical prediction of thermodynamic properties of iron-chromium alloys using semi-empirical cohesive models: The state of the art

Numerical prediction of thermodynamic properties of iron-chromium alloys using semi-empirical cohesive models : The state of the art

3rd Symposium on Nuclear Materials held at the EMRS 2008 Spring Meeting, Strasbourg, FRANCE, MAY 26-30, 2008. QC 20120207
In this work the capability of existing cohesive models to predict the thermodynamicproperties 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 expansionmodel. 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.

Pasianot, R. C. (författare)
Malerba, L. (författare)
Caro, A. (författare)
Olsson, Pärvermore, CA 94550, United States f Department Matériaux et Mécanique des Composants, Electricité de France(Swepub:kth)u1wo7ztz (författare)
Lavrentiev, M. Yu. (författare)
vermore, CA 94550, United States f Department Matériaux et Mécanique des Composants, Electricité de France (creator_code:org_t)

Ingår i:Journal of Nuclear Materials: Elsevier BV385:2, s. 268-2770022-31151873-4820

Av författaren/redakt...: Bonny, G.; Pasianot, R. C.; Malerba, L.; Caro, A.; Olsson, Pär; Lavrentiev, M. Y ...

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