Atomistic study of elastic constants and thermodynamic properties of cubic boron nitride

Atomistic study of elastic constants and thermodynamic properties of cubic boron nitride

Equilibrium properties of cubic boron nitride (c-BN) are investigated by using a molecular-dynamics simulation based on the Tersoff empirical interatomic potential. Elastic constants and thermodynamic properties of c-BN are also calculated. We find that the elastic modulus C 11 is smaller than the e...

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Veröffentlicht in:Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2003-10, Vol.103 (3), p.253-257
Hauptverfasser: Moon, Won Ha, Hwang, Ho Jung
Format: Artikel
Sprache:eng
Schlagworte:
Boron nitride
Molecular dynamics
Tersoff potential
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Zusammenfassung:Equilibrium properties of cubic boron nitride (c-BN) are investigated by using a molecular-dynamics simulation based on the Tersoff empirical interatomic potential. Elastic constants and thermodynamic properties of c-BN are also calculated. We find that the elastic modulus C 11 is smaller than the experimental data, while C 12 is somewhat large. The elastic modulus C 44 is in good agreement with the theoretical calculations and experiment. Thermal expansion coefficient and specific heat are also in agreement with experimental data.
ISSN:0921-5107
1873-4944
DOI:10.1016/S0921-5107(03)00242-3