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Science 25 August 1989:
Vol. 245. no. 4920, pp. 841 - 842
DOI: 10.1126/science.245.4920.841
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Articles

Prediction of New Low Compressibility Solids

AMY Y. LIU 1 and MARVIN L. COHEN 2

1 Department of Physics, University of California, Berkeley, CA 94720
2 Materials and Chemical Sciences Division, Lawrence Berkeley Laboratory, Berkeley, CA 94720.

An empirical model and an ab initio calculation of the bulk moduli for covalent solids are used to suggest possible new hard materials. The empirical model indicates that hypothetical covalent solids formed between carbon and nitrogen are good candidates for extreme hardness. A prototype system is chosen and a first principles pseudopotential total energy calculation on the system is performed. The results are consistent with the empirical model and show that materials like the prototype can have bulk moduli comparable to or greater than diamond. It may be possible to synthesize such materials in the laboratory.

Submitted on May 17, 1989
Accepted on June 23, 1989


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