M. Ibrira*, S. Berrib , S. Allegc , R. Bensalemc
a Département de physique, Université de M’sila, Algérie.
b Département de physique, Université de Sétif, Algérie.
c Département de physique, Université de Annaba, Algérie.
Abstract:
Equation of state (EOS) and other thermodynamic properties of Fe2B are studied using first- principles calculations based on the plane wave full potential density functional theory method within the generalized gradient approximation (GGA) for exchange and correlation. It is demonstrated that the ratio c/a of about 1.271 is the most stable structure for the Fe2B, which is consistent with the experimental data. Through the quasi-harmonic Debye model, in which the phononic effects are considered, the dependences of the relative volume V/V0 on pressure P, cell volume V, and on temperature T, are successfully obtained. The variations of the Debye temperature T(V), the thermal expansion D, and the heat capacity CV as a function of pressure P and temperature T, are investigated systematically in the ranges of 0-50 GPa and 0-1000 K.
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