Volume 1, Issue 2
Structures and elastic properties of crystalline and amorphous BC2N solids
10.4208/jams.020210.022310a

J. At. Mol. Sci., 1 (2010), pp. 126-133.

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• Abstract

Crystalline and amorphous BC$_2$N supercells with 216 atoms have been constructed by random distributions of B, C, and N atoms in the diamond lattice and amorphous sp$^3$ carbon structure, respectively. The atomic structures of these two systems were relaxed using density functional theory, and their mechanical properties including the bulk modulus, shear modulus, and Young's modulus were computed. Crystalline BC$_2$N possess higher elastic moduli than those of cubic BN. Amorphous BC$_2$N exhibit reasonable elastic moduli and appreciable ductility with a large ratio between the bulk modulus and shear modulus. Both crystalline and amorphous BC$_2$N are superior candidates as superhard materials.

• History

Published online: 2010-05

• Keywords