Numerical prediction of thermodynamic properties of iron-chromium alloys using semi-empirical cohesive models: The state of the art
2009 (English)In: Journal of Nuclear Materials, ISSN 0022-3115, E-ISSN 1873-4820, Vol. 385, no 2, 268-277 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2009. Vol. 385, no 2, 268-277 p.
Alloys, Chromium, Chromium alloys, Phase diagrams
Condensed Matter Physics
IdentifiersURN: urn:nbn:se:kth:diva-62835DOI: 10.1016/j.jnucmat.2008.12.001ISI: 000265168000012OAI: oai:DiVA.org:kth-62835DiVA: diva2:481234
3rd Symposium on Nuclear Materials held at the EMRS 2008 Spring Meeting, Strasbourg, FRANCE, MAY 26-30, 2008. QC 201202072012-01-202012-01-202012-02-07Bibliographically approved