Abstract
We propose a random solution model for cubicBCxN (0.21<x<19.28) crystals and compute the formation energies, elastic moduli and bandgapsfor different compositions. Significant deviations of the elastic moduli andlattice parameters from the predictions of Vegard’s law reveal that theBCxN solid solutions are not a simple mixing of diamond and cubic-BN. The computedbandgaps are substantially lower than those of diamond and BN. Compared toBC2N, theBCxN solids with highercarbon content (x>2) exhibit better structural stability and higher elastic moduli, making them more attractiveas potential superhard materials.
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