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1 2015

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Investigations of structural, elastic, electronic and thermodynamic properties of lutetium filled skutterudite LuFe4P12 under pressure effect: FP-LMTO method

Boudia K., Ameri M., Al-Douri Y., Ameri I., Bouafia H.

Materials Science Poland

2015

Vol. 33, No. 4

867--878

Structural, elastic, electronic and thermodynamic properties of ternary cubic filled skutterudite compound were calculated. We have computed the elastic modulus and its pressure dependence. From the elastic parameter behavior, it is inferred that this compound is elastically stable and ductile in nature. Through the quasi-harmonic Debye model, in which phononic effects are considered, the effect of pressure P (0 to 50 GPa) and temperature T (0 to 3000 degrees C) on the lattice constant, elastic parameters, bulk modulus B, heat capacity, thermal expansion coefficient alpha, internal energy U, entropy S, Debye temperature theta(D), Helmholtz free energy A, and Gibbs free energy G are investigated.