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Ab initio calculations of the mechanical and acoustic properties of Ti2-based Heusler alloys under pressures

Author

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  • Yufeng Wen

    (School of Mathematical Sciences and Physics, Jinggangshan University
    School of Materials Science and Engineering, Shanghai Jiaotong University)

  • Xiaoguang Yu

    (School of Mathematical Sciences and Physics, Jinggangshan University)

  • Xianshi Zeng

    (Research Center of Laser Fusion, China Academy of Engineering Physics)

  • Yuanxiu Ye

    (School of Mathematical Sciences and Physics, Jinggangshan University)

  • Donglan Wu

    (School of Mathematical Sciences and Physics, Jinggangshan University)

  • Qingdong Gou

    (School of Mathematical Sciences and Physics, Jinggangshan University)

Abstract

The mechanical and acoustic properties of Ti2NiZ (Z = Al, Ga and In) Heusler alloys under different pressures were studied based on the second- and third-order elastic constants obtained by the ab initio calculations combined with homogeneous deformation theory. The results showed that the mechanical stability is reduced while the ductility is improved with increasing pressure for all three alloys. As the pressure increases, the acoustic velocities of these alloys increase except for the transverse acoustic velocities in ⟨110⟩ direction of Ti2NiGa and Ti2NiIn. The Debye temperature and minimum thermal conductivity were also predicted in terms of the obtained acoustic velocities, which increase with increasing pressure for all three alloys. The calculated lattice constants, band gaps and second-order elastic constants were in agreement with the available theoretical values.

Suggested Citation

  • Yufeng Wen & Xiaoguang Yu & Xianshi Zeng & Yuanxiu Ye & Donglan Wu & Qingdong Gou, 2018. "Ab initio calculations of the mechanical and acoustic properties of Ti2-based Heusler alloys under pressures," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 91(7), pages 1-10, July.
    • Handle: RePEc:spr:eurphb:v:91:y:2018:i:7:d:10.1140_epjb_e2018-90261-y
    DOI: 10.1140/epjb/e2018-90261-y
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    Computational Methods;

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