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Volume 37 Issue 4
Sep 2023
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Chinese Journal of High Pressure Physics  > 2023  >  37(4): 041102.
HE Xin, TIAN Hui, WANG Jian, CHEN Wanlei, WEI Zhaoxuan, LIU Jincheng, QI Dongli, SHEN Longhai. Density Generalized Function Theory Study on New MAX Phase M2SeC (M=Zr, Hf) under High Pressure[J]. Chinese Journal of High Pressure Physics, 2023, 37(4): 041102. doi: 10.11858/gywlxb.20230644
Citation: HE Xin, TIAN Hui, WANG Jian, CHEN Wanlei, WEI Zhaoxuan, LIU Jincheng, QI Dongli, SHEN Longhai. Density Generalized Function Theory Study on New MAX Phase M2SeC (M=Zr, Hf) under High Pressure[J]. Chinese Journal of High Pressure Physics, 2023, 37(4): 041102. doi: 10.11858/gywlxb.20230644
shu

Density Generalized Function Theory Study on New MAX Phase M2SeC (M=Zr, Hf) under High Pressure

doi: 10.11858/gywlxb.20230644
  • 1.

    School of Materials Science and Engineering, Shenyang Ligong University, Shenyang 110159, Liaoning, China

  • 2.

    School of Science, Shenyang Ligong University, Shenyang 110159, Liaoning, China

  • Received Date: 20 Apr 2023
  • Rev Recd Date: 11 May 2023
  • Accepted Date: 07 Jun 2023
    • Available Online: 13 Sep 2023
  • Issue Publish Date: 01 Sep 2023
    Abstract
  • The effects of pressure on the crystal structure, elasticity, electronic and thermodynamic properties of the new MAX phases Zr2SeC and Hf2SeC were investigated by employing the first principle of density generalized function theory. Elastic constants and phonon calculations show that both compounds have stable structure in the pressure range of 0–40 GPa. Unlike most MAX phases, Zr2SeC and Hf2SeC are more easily compressed along the a-axis than along the c-axis, and the effect of external pressure on the crystal structure of Zr2SeC is more significant than Hf2SeC. Electronic structure calculations show that Zr2SeC and Hf2SeC have metallic properties, and the electronic density of states at the Fermi energy level decrease gradually with increasing pressure, thus improving the stability of Zr2SeC and Hf2SeC. In addition, the elastic modulus, the Poisson’s ratio and the anisotropy index show an enhancement with increasing pressure. In the pressure range of 0–40 GPa, the elastic modulus of Hf2SeC is greater than that of Zr2SeC at the same pressure, indicating that Hf2SeC has stronger resistance to fracture and deformation than Zr2SeC at high pressure. Thermodynamic property calculations show that Zr2SeC and Hf2SeC have higher melting temperatures in the pressure range of 0–40 GPa.

     

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