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Superhard materials:
Energetics of h-BN, c-BN, and w-BN have been
investigated by using ab initio method.
Cohesive energy as well as formation enthalpy reveal that cubic phase is
lower in energy than graphite-like
hexagonal phase with very little energy difference of 0.1 eV/atom,
comparable to the experimental value of 0.17 eV/atom.
Phase transition from either c-BN or h-BN
to w-BN occurs at the pressure above 16 GPa
when the experimentally suggested pressure is somewhere above 10 GPa
at high temperature above 2000 K.
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Eunja Kim, University of Nevada Las Vegas
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