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Dong H, Oganov AR, Zhu Q, et al. The phase diagram and hardness of carbon nitrides. Sci Rep. 2015;5:9870doi: 10.1038/srep09870.
Dong, H., Oganov, A. R., Zhu, Q., & Qian, G. R. (2015). The phase diagram and hardness of carbon nitrides. Scientific reports, 59870. https://doi.org/10.1038/srep09870
Dong, Huafeng, et al. "The phase diagram and hardness of carbon nitrides." Scientific reports vol. 5 (2015): 9870. doi: https://doi.org/10.1038/srep09870
Dong H, Oganov AR, Zhu Q, Qian GR. The phase diagram and hardness of carbon nitrides. Sci Rep. 2015 May 06;5:9870. doi: 10.1038/srep09870. PMID: 25943072; PMCID: PMC4421826.
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Sci Rep. 2015 May 06;5:9870. doi: 10.1038/srep09870.

The phase diagram and hardness of carbon nitrides.

Scientific reports

Huafeng Dong, Artem R Oganov, Qiang Zhu, Guang-Rui Qian

Affiliations

  1. Department of Geosciences, Stony Brook University, Stony Brook, New York 11794-2100, U.S.A.
  2. Center for Materials by Design, Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-2100, U.S.A.
  3. Moscow Institute of Physics and Technology, 9 Institutskiy Lane, Dolgoprudny City, Moscow Region 141700, Russia.
  4. School of Materials Science, Northwestern Polytechnical University, Xi'an 710072, China.

PMID: 25943072 PMCID: PMC4421826 DOI: 10.1038/srep09870

Abstract

Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates. Here we report three new superhard and thermodynamically stable carbon nitride phases. Based on a systematic evolutionary structure searches, we report a complete phase diagram of the C-N system at 0-300 GPa and analyze the hardest metastable structures. Surprisingly, we find that at zero pressure, the earlier proposed graphitic-C3N4 structure () is dynamically unstable, and we find the lowest-energy structure based on s-triazine unit and s-heptazine unit.

References

  1. Phys Rev B Condens Matter. 1994 Dec 15;50(24):17953-17979 - PubMed
  2. Phys Rev Lett. 1996 Oct 28;77(18):3865-3868 - PubMed
  3. Acc Chem Res. 2011 Mar 15;44(3):227-37 - PubMed
  4. Nat Mater. 2009 Jan;8(1):76-80 - PubMed
  5. Science. 1989 Aug 25;245(4920):841-2 - PubMed
  6. J Comput Chem. 2006 Nov 30;27(15):1787-99 - PubMed
  7. Langmuir. 2009 Sep 1;25(17):10397-401 - PubMed
  8. Phys Rev Lett. 2003 Jul 4;91(1):015502 - PubMed
  9. Phys Rev Lett. 2008 Jun 13;100(23):235504 - PubMed
  10. J Chem Phys. 2006 Jun 28;124(24):244704 - PubMed
  11. Phys Chem Chem Phys. 2012 Oct 5;14(37):13081-7 - PubMed
  12. Nat Commun. 2014 Jun 27;5:4284 - PubMed
  13. J Chem Phys. 2012 Nov 14;137(18):184506 - PubMed
  14. Phys Rev Lett. 2006 Mar 3;96(8):085501 - PubMed
  15. Chemistry. 2008;14(27):8177-82 - PubMed
  16. Angew Chem Int Ed Engl. 2014 Oct 13;53(42):11134-6 - PubMed
  17. Phys Rev B Condens Matter. 1996 Oct 15;54(16):11169-11186 - PubMed
  18. Angew Chem Int Ed Engl. 2007;46(9):1476-80 - PubMed

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