Low-Compressibility Carbon Nitrides

  title={Low-Compressibility Carbon Nitrides},
  author={D. Teter and R. Hemley},
  pages={53 - 55}
  • D. Teter, R. Hemley
  • Published 1996
  • Science
  • First-principles calculations of the relative stability, structure, and physical properties of carbon nitride polymorphs predict a cubic form of C3N4 with a zero-pressure bulk modulus exceeding that of diamond. Like diamond, this new phase could potentially be synthesized at high pressure and quenched to ambient pressure for use as a superhard material. The calculations also predict that α-C3N4 and graphite-C3N4 are energetically favored relative to β-C3N4 and that published diffraction data… CONTINUE READING
    85 Citations
    The phase diagram and hardness of carbon nitrides
    • 54
    • PDF
    Cubic C3N: A New Superhard Phase of Carbon-Rich Nitride
    • 13
    • PDF
    Mechanical properties and thermal conductivity of graphitic carbon nitride: A molecular dynamics study
    • 63
    • PDF
    Thermodynamic aspects of materials’ hardness: prediction of novel superhard high-pressure phases
    • 40
    • PDF
    Synthesis of Ultra-incompressible sp3-Hybridized Carbon Nitride with 1:1 Stoichiometry
    • 20
    • Highly Influenced
    • PDF
    Tetracyanomethane under Pressure: Extended CN Polymers from Precursors with Built-in sp3 Centers.
    • 2
    • PDF
    Divalent Fe Atom Coordination in Two-Dimensional Microporous Graphitic Carbon Nitride.
    • 26
    • PDF


    The Rapid Evaluation of Potential Fields in Particle Systems
    • 1,210
    Computational results were obtained using a version of the software program Plane-Wave from Biosym
    • Technologies of San Diego
    • 1995
    Goddard ll, ibid
    • 1992
    Our LDA results at the same level of theory and convergence calculate a diamond Ko of 468 GPa
      We found cl 1 = 863 GPa, c12 = 313 GPa, and c44 = 348 GPa. This meets the Born mechanical stability criteria for a cubic crystal, as c 11 c1 1-c12, and c44 are all positive
      • We determined the elastic constants of cubic-C3N. using norm-conserving Troullier and Martins pseudopotentials at a kinetic energy cutoff of 25 Hartrees with a [444] Monkhorst Pack grid
      While the predicted bulk moduli of other hypothetical materials, including the high-pressure BC-8 carbon structure