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Volume 32 Issue 1
Dec 2017
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Chinese Journal of High Pressure Physics  > 2018  >  32(1): 010103.
LI Zihe, LIU Chao, MA Mengdong, PAN Yilong, ZHAO Zhisheng, YU Dongli, HE Julong. Structure and Properties of Novel Superhard C5N:A First-Principles Study[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010103. doi: 10.11858/gywlxb.20170606
Citation: LI Zihe, LIU Chao, MA Mengdong, PAN Yilong, ZHAO Zhisheng, YU Dongli, HE Julong. Structure and Properties of Novel Superhard C5N:A First-Principles Study[J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010103. doi: 10.11858/gywlxb.20170606
shu

Structure and Properties of Novel Superhard C5N:A First-Principles Study

doi: 10.11858/gywlxb.20170606

  • State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China

Funds:

National Natural Science Foundation of China 51421091

National Natural Science Foundation of China 51332005

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  • Author Bio:

    LI Zihe(1990—), male, doctoral student, major in research of metastable materials.E-mail:lizihelegend@163.com

  • Corresponding author: HE Julong(1958—), male, doctor, professor, major in research of metastable materials.E-mail:hjl@ysu.edu.cn
  • Received Date: 29 Jun 2017
  • Rev Recd Date: 08 Jul 2017
    Abstract
  • By using the developed particle swarm optimization algorithm on the crystal structural prediction, we proposed 6 novel carbon nitride phases with a 5:1 stoichiometry.Their structures, stability, mechanical and electronic properties were investigated by first-principle calculations with the density functional theory.Our calculations indicate that P62m-C5N is energetically favorable in the 6 structures.Both elastic constants and phonon-dispersion calculations show that these structures remain mechanically and dynamically stable at 0 GPa.Electronic calculations indicate that I41-C5N is metallic while the other 5 are semiconductive.The Vickers hardness shows that all the 6 structures are superhard materials except for I41-C5N.Formation enthalpy calculations suggest that these 6 structures can be synthesized at attainable high pressures (19-83 GPa).

     

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