A number of potentially super-hard materials were examined using ab-initio methods. Low Gibbs free energy polymorphs of diamond-like materials for y = 0 to 7 in the stoichiometric type C8-y By, were identified at absolute zero of temperature. These were proposed as possible super-hard materials with useful applications. The materials with y = 0 to 3, that is, diamond (C), cubic C7B (c-C7B), rhombohedral C3B (r-C3B) and orthorhombic C5B3 (o-C5B3) were found to be dynamically and mechanically stable. A diamond standard was used as a stable comparison. Results of their bulk modulus calculations suggest that these materials were potentially super-hard in character. Systematic trends were established, the hardness was observed to reduce with increasing boron content. The materials under study were all determined as being brittle with diamond being the most brittle, C3B and C5B3 are the least brittle with B/G values of 1.32. Of the materials studied, diamond was determined to have the lowest degree of elastic anisotropy with a Universal Elastic Anisotropy Index of only 0.041 while C5B3 had the highest anisotropy of 1.160, making it the most susceptible to micro-cracks. Our electronic band structure studies of c-C7B, which was predicted to be the hardest in the C8-y By system after diamond, showed that the top of the valence band was about 1.7 eV above the Fermi level with a band gap between the valence and conduction bands, making c-C7B a hole-type conductor having a likely increase in conductivity with increased applied hydrostatic pressure.
Key words: Phase stability, elastic anisotropy, ultra-hard material.
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