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Enhanced Thermoelectric Performances Driven by High-Pressure Phase Transition of Mg2Sn Compound

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Abstract

The ground state properties of the Mg2Sn compound under seven different crystal structures were studied using a first principles approach based on the full-potential augmented plane wave method FP-LAPW within the GGA-PBEsol approximation. We fixed the cubic structure of CaF2-type as zero pressure phase and we have considered the orthorhombic PbCl2-type, hexagonal Ni2In-type, tetragonal Al2Cu-type, cubic MgCu2-type, hexagonal MgZn2-type and dihexagonal MgNi2-type as candidates structures for the high-pressure phases. We used Gibbs’ equation to examine these high-pressure structures and compare their enthalpies. Thus, it appears that the Mg2Sn compound undergoes three pressure-induced phase transitions. First, it is a transition from the CaF2-type cubic structure to the orthorhombic PbCl2-type structure; second, the transition from the PbCl2-type structure to the hexagonal Ni2In-type structure; and third, the transition will take place toward the cubic structure MgCu2-type which should be stable. In addition, to further examine the thermoelectric performances of each stable phase, we combined the results calculated for the electronic properties by the TB-mBJ approximation with the semi-classical Boltzmann theory using the BoltzTraP code. Our key result is that Mg2Sn compound with cubic MgCu2-type structure has a high value of figure of merit (ZTe) compared to the cubic CaF2-type structure, which could promise it as an excellent candidate for potential thermoelectric applications at high pressure.

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Authors and Affiliations

  1. Laboratory Technology of Communications, Faculty of Technology, University of Saïda Dr Tahar Moulay, P. O. Box 20000, Saïda, Algeria

    Z. A. A. R. Almaghbash, A. Cherifi & S. Kessair

  2. Laboratory of Physico-chemistry of Advanced Materials, Faculty of Sciences, University of Djillali Liabes, P. O. Box 22000, Sidi Bel Abbes, Algeria

    O. Arbouche, A. Zenati & Y. Azzaz

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  1. Z. A. A. R. Almaghbash
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  2. O. Arbouche
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  3. A. Cherifi
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  4. S. Kessair
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Correspondence to O. Arbouche.

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Almaghbash, Z.A.A.R., Arbouche, O., Cherifi, A. et al. Enhanced Thermoelectric Performances Driven by High-Pressure Phase Transition of Mg2Sn Compound. Int J Thermophys 41, 136 (2020). https://doi.org/10.1007/s10765-020-02715-7

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