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Low-Compressibility Carbon Nitrides

David M. Teter and Russell J. Hemley
Science
New Series, Vol. 271, No. 5245 (Jan. 5, 1996), pp. 53-55
Stable URL: http://www.jstor.org/stable/2890369
Page Count: 3
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Low-Compressibility Carbon Nitrides
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Abstract

First-principles calculations of the relative stability, structure, and physical properties of carbon nitride polymorphs predict a cubic form of C$_3$N$_4$ 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-C$_3$N$_4$ and graphite-C$_3$N$_4$ are energetically favored relative to β-C$_3$N$_4$ and that published diffraction data can be re-indexed as α-C$_3$N$_4$ with lower error.

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