Theoretical study of structural and thermalproperties of Fe2 (Zr, Nb) Laves alloys

Type : Article de conférence
Auteur(s) :  L. Rabahi, A. Kellou, Bradai
Année :  2010
Domaine : Sciences des matériaux
Conférence: 2nd North African Conference on Computational Physics and Chemistry 2010 (VAC-CPC'10)
Lieu de la conférence: 
Résumé en PDF :  (résumé en pdf)
Fulltext en PDF :  (.pdf)
Mots clés :  Laves Phases, First-Principles calculations, DFT, Quasi-Harmonic Approximation, Debye's Model, Thermal Properties

Résumé : 

The aim of this is to use ab initio calculations(with the (PP) Pseudopotential method) to give newinsights on structural and thermal properties ofbinary and ternary C15-Laves Fe2(Zr,Nb) alloys. Thetemperature effects have been obtained using thequasi-harmonic Debye model exploiting the totalenergy calculations of the PP method. The main results show that:The structural properties obey to the Vegard’s law,meaning that Fe2(Zr, Nb) are quite ordered alloysindependent of the Zr/Nb ratio. In addition, The use of the quasi-harmonic Debye model wassuccessfully applied to determine the thermalproperties of the Fe2(Zr, Nb) alloys in the 0-1000 Ktemperature range. The effect of temperature on bulkmodulii and volume expansions is important inFe2Nb while lesser in Fe2Zr.