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

Research output: Contribution to journalArticlepeer-review


Institutes & Expert groups

Documents & links


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.


Original languageEnglish
Pages (from-to)268-277
JournalJournal of Nuclear Materials
Issue number2
Publication statusPublished - 31 Mar 2009
EventE-MRS 2008 Spring Meeting - Strasbourg, France
Duration: 26 May 200830 May 2008


  • Fe-Cr, Cohesive Model, Thermodynamics

ID: 314017