Low-Compressibility Carbon Nitrides

Abstract

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 can be re-indexed as α-C₃N₄ with lower error.