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Volume 36 Issue 4
Jul 2022
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Chinese Journal of High Pressure Physics  > 2022  >  36(4): 042201.
ZHANG Chang, SUN Xiaowei, SONG Ting, TIAN Junhong, LIU Zijiang. First-Principles Study on Mechanical Properties of Sc, Ti, V, Zr-Doped Cr2B3 at High Pressure[J]. Chinese Journal of High Pressure Physics, 2022, 36(4): 042201. doi: 10.11858/gywlxb.20210916
Citation: ZHANG Chang, SUN Xiaowei, SONG Ting, TIAN Junhong, LIU Zijiang. First-Principles Study on Mechanical Properties of Sc, Ti, V, Zr-Doped Cr2B3 at High Pressure[J]. Chinese Journal of High Pressure Physics, 2022, 36(4): 042201. doi: 10.11858/gywlxb.20210916
shu

First-Principles Study on Mechanical Properties of Sc, Ti, V, Zr-Doped Cr2B3 at High Pressure

doi: 10.11858/gywlxb.20210916

  • School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, Gansu, China

  • Received Date: 10 Dec 2021
  • Rev Recd Date: 06 Feb 2022
  • Accepted Date: 06 Feb 2022
    • Available Online: 30 Jun 2022
  • Issue Publish Date: 28 Jul 2022
    Abstract
  • By using first-principles method based on density functional theory, the crystal structures and the electronic structures of Sc, Ti, V and Zr element doped Cr2B3 under zero pressure, and their elastic constants and hardness in the pressure range of 0−150 GPa are calculated. According to the calculation, Cr2B3 and its doped compounds all meet the mechanical stability. At zero pressure, the Vicker’s hardness of Cr2B3 can be improved by adding Sc, Ti, V and Zr elements, in which the hardness of Ti-doped Cr2B3 is increased from 26.3 GPa to 40.2 GPa, increasing by 52.9%, reaching the standard of superhard materials, and the shear moduli of Ti and V doped Cr2B3 increase by 14.3% and 16.2%, respectively, and the Young’s moduli of the Ti and V doped Cr2B3 increase by 8.2% and 12.0%, respectively. The analysis of electronic structures shows that Sc, Ti, V and Zr can enhance the degree of electronic localization between B and B, thus enhance the covalent bonding strength and increase the hardness of Cr2B3. In addition, the elastic constants, the bulk elastic modulus, the shear modulus, the Young’s modulus and the hardness of Cr2B3 increase with pressure augmentation, but even so, the hardness is still low, merely 28.3 GPa at 150 GPa, while the hardness of the V element doped Cr2B3 is nearly constant (about 37 GPa) in the pressure range of 0−150 GPa. This work provides a theoretical reference for an extending application of Cr2B3 in special conditions, such as high pressure.

     

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