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Volume 32 Issue 3
Apr 2018
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Chinese Journal of High Pressure Physics  > 2018  >  32(3): 032201.
ZHANG Leting, ZHAO Yuhong, SUN Yuanyang, DENG Shijie, JI Ruyi, HAN Peide. Thermodynamic Properties of Mg2X (X=Si, Ge) Phases under Pressure by First-Principles Calculations[J]. Chinese Journal of High Pressure Physics, 2018, 32(3): 032201. doi: 10.11858/gywlxb.20170630
Citation: ZHANG Leting, ZHAO Yuhong, SUN Yuanyang, DENG Shijie, JI Ruyi, HAN Peide. Thermodynamic Properties of Mg2X (X=Si, Ge) Phases under Pressure by First-Principles Calculations[J]. Chinese Journal of High Pressure Physics, 2018, 32(3): 032201. doi: 10.11858/gywlxb.20170630
shu

Thermodynamic Properties of Mg2X (X=Si, Ge) Phases under Pressure by First-Principles Calculations

doi: 10.11858/gywlxb.20170630
  • 1.

    College of Materials Science and Engineering, North University of China, Taiyuan 030051, China

  • 2.

    College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024, China

  • Received Date: 14 Aug 2017
  • Rev Recd Date: 25 Oct 2017
    Abstract
  • The structural, elastic and thermodynamic properties of Mg2Si and Mg2Ge phases under pressure were calculated using the first-principles based on the density functional.The calculated results indicated that the lattice parameters under 0 GPa are fairly consistent with the experimental value and other theoretical data.The ratio of a/a0 and V/V0 decreased as the external pressure increases.An appropriate pressure (0-25 GPa) can improve their stiffness and plasticity because the bulk modulus B, shear modulus G, and Young's modulus E almost linearly increase with pressure.The brittleness of the material turns to ductility at 15 GPa.Finally, the effect of temperature and pressure on the Debye temperature, bulk modulus, heat capacity and linear thermal expansion coefficient was studied using the quasi-harmonic Debye model and Gibbs software.

     

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