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Title of article :
Ab initio determination of lattice dynamics and thermodynamics of β - BC2N
Author/Authors :
Cheng، نويسنده , , Y.C. and Wu، نويسنده , , X.L. and Li، نويسنده , , S.H. and Chu، نويسنده , , Paul K.، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2008
Pages :
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Abstract :
Using the pseudopotential density functional method, an ab initio study has been performed to determine the lattice dynamics and thermodynamics of β-BC2N, including phonon dispersion, phonon density of states, and thermodynamic properties. A considerable energetic overlap between the LO-, TO-, and LA-phonons is revealed in the phonon dispersion. The total phonon density of states shows four main regions arising from different relative motions among the B, C1, C2, and N atoms. The calculation shows that β-BC2N has more vibration states in the low frequency region than diamond and hence, its heat capacity C v is greater than that of diamond. The Debye temperature Θ D of β-BC2N, which determines the Debye stiffness, is found to be smaller and larger than those of diamond and c -BN, respectively.
Keywords :
A. Super-hard material , B. Ab initio calculation , A. Phonons
Journal title :
Solid State Communications
Journal title :
Solid State Communications
Serial Year :
Link To Document :