Computational study of random boron-carbon-nitrogen systems
Date
2010-08-24
Authors
Nkambule, Sifiso Musa
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Abstract
Elastic properties, total formation energies and cell parameters of B-C structures
are studied by molecular dynamics (MD) simulation. A well tested
empirical Tersoff interatomic potentialfor simulation using a General Utility
Lattice program (GULP). The results are compared with the available experimental
results for Diamond and BC5. The work is extended to the study
of B-C-N materials. We compare with available experimental results for BN
and BC2N.
The Bulk Modulus, Shear Modulus, Young’s Modulus and Elastic constants
are obtained strongly implying hardness comparable to that of diamond.
The Novel B-C and B-C-N material are proposed to be ultra-hard materials
with different chemical and electrical properties from those of diamond
and with potentially very useful application such as advanced abrasives, high
temperature electronics and semiconductors.