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

Keltouma Boudia; Mohammed Ameri; Y. Al-Douri; Ibrahim Ameri; H. Bouafia

doi:10.1515/msp-2015-0106

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

Materials Science-Poland

Volume 33 (2015): Issue 4 (December 2015)

By: Keltouma Boudia, Mohammed Ameri, Y. Al-Douri, Ibrahim Ameri and H. Bouafia

Open Access

|Jan 2016

Abstract

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 °C) on the lattice constant, elastic parameters, bulk modulus B, heat capacity, thermal expansion coefficient α, internal energy U, entropy S, Debye temperature θ_D, Helmholtz free energy A, and Gibbs free energy G are investigated.

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Articles in this issue

DOI: https://doi.org/10.1515/msp-2015-0106 | Journal eISSN: 2083-134X | Journal ISSN: 2083-1331

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Language: English

Page range: 867 - 878

Submitted on: Mar 15, 2015

Accepted on: Sep 4, 2015

Published on: Jan 6, 2016

Published by: Wroclaw University of Science and Technology

In partnership with: Paradigm Publishing Services

Keywords:

FP-LMTO,

structural properties,

elastic properties,

electronic properties,

thermodynamic properties

Related subjects:

Materials sciences,

Materials sciences, other,

Nanomaterials,

Functional and smart materials,

Materials characterization and properties

© 2016 Keltouma Boudia, Mohammed Ameri, Y. Al-Douri, Ibrahim Ameri, H. Bouafia, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Volume 33 (2015): Issue 4 (December 2015)