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Indexed by:期刊论文

Date of Publication:2009-10-07

Journal:JOURNAL OF PHYSICS-CONDENSED MATTER

Included Journals:SCIE、EI、PubMed、Scopus

Volume:21

Issue:40

Page Number:405401

ISSN No.:0953-8984

Abstract:We propose a random solution model for cubic BCxN (0.21 < x < 19.28) crystals and compute the formation energies, elastic moduli and bandgaps for different compositions. Significant deviations of the elastic moduli and lattice parameters from the predictions of Vegard's law reveal that the BCxN solid solutions are not a simple mixing of diamond and cubic-BN. The computed bandgaps are substantially lower than those of diamond and BN. Compared to BC2N, the BCxN solids with higher carbon content (x > 2) exhibit better structural stability and higher elastic moduli, making them more attractive as potential superhard materials.