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The Structural Stability and Mechanical Properties of \(\hbox {Cu}_{2}\hbox {MnAl}\) and \(\hbox {Cu}_{2}\hbox {MnIn}\) Under Pressure: First-Principles Study

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Abstract

The full set of the independent second- and third-order elastic constants of \(\hbox {Cu}_{2}\hbox {MnAl}\) and \(\hbox {Cu}_{2}\hbox {MnIn}\) Heusler compounds have been obtained from the strain energy of the lattice by the first-principles calculations in combination with the homogeneous deformation theory. The ground-state lattice parameters and second-order elastic constants are found to be consistent with the available theoretical and experimental results. Among all the negative third-order elastic constants, the longitudinal modes \(C_{111}\) have larger values than their shear modes, showing that the contribution to lattice vibrations from the longitudinal modes is greater. The ductility, elastic anisotropy, melting point and Debye temperature of the two compounds under different pressures are investigated for the first time, and increase with increasing the pressure.

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Authors and Affiliations

  1. Department of Physics, Chongqing Three Gorges University, Chongqing, 404100, China

    Lili Liu

  2. Institute for Structure and Function, Chongqing University, Chongqing, 401331, China

    Lili Liu

  3. School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an, 343009, China

    Xianshi Zeng, Qingdong Gou, Yuanxiu Ye & Yufeng Wen

  4. Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang, 621900, China

    Xianshi Zeng

  5. School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai, 200240, China

    Yufeng Wen & Ping Ou

  6. School of Materials Science and Engineering, Jiangxi University of Science and Technology, Ganzhou, 341000, China

    Ping Ou

Authors
  1. Lili Liu
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  2. Xianshi Zeng
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  3. Qingdong Gou
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  4. Yuanxiu Ye
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Correspondence to Yufeng Wen.

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Author contributions

Xianshi Zeng, Ping Ou and Yuanxiu Ye carried out the theoretical calculations; Lili Liu, Qingdong Gou and Yufeng Wen analyzed the data; Lili Liu wrote the paper.

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The authors declare no conflict of interest.

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Liu, L., Zeng, X., Gou, Q. et al. The Structural Stability and Mechanical Properties of \(\hbox {Cu}_{2}\hbox {MnAl}\) and \(\hbox {Cu}_{2}\hbox {MnIn}\) Under Pressure: First-Principles Study. J. Electron. Mater. 47, 3005–3017 (2018). https://doi.org/10.1007/s11664-018-6163-3

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  • DOI: https://doi.org/10.1007/s11664-018-6163-3

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