• Proceedings of the KSME Conference
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• 2004.11a
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• pp.1207-1212
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• 2004

A model for the phonon dispersion relationship for cubic zinc sulfide structure, for example SiC, is developed in terms of two unknown force constants. Born model that incorporates bond bending and bond stretching, is used for the force constants. The force constants are determined by fitting to experimental data. Using only the nearest-neighbor coupling results in $6{\times}6$ sized dynamic matrix. The eigenvalues of dynamics matrix for each wavenumber in 3-D ${\kappa}$ space correspond to frequencies, 3 for optical phonon and 3 for acoustic phonon, which is so-called dispersion relation (${\kappa}$-${\omega}$). The density of state is determined by counting the states for each frequency bin, and the properties such as specific heat and thermal conductivity can be obtained. The specific heat is estimated on this model and compared with experiment and other models, i.e. Debye model, Einstein model and combined Debye-Einstein model. In spite of the simple bond potential model, reasonable agreements are found.

• Journal of the Korean Society for Aeronautical & Space Sciences
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• v.32 no.7
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• pp.60-68
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• 2004

High velocity impacts are accompanied with large deformations, which generate a large amount of heat due to plastic works, resulting in a significant temperature rise of the material. Because the elevated temperature affects the dynamic properties of materials, it is important to predict the temperature rise during high-stram-rate deformations. Both existing vacancies and excess vacancies are credited to the stored energy, yet it is difficult to distinguish one from another in contribution to the stored energy using macroscopic level materials models. In this study, an atomistic material model for fee materials such as copper is set up to calculate the stored energy using molecular dynamics (MD) simulations. It is concluded that excess vacancies play an important role for the stored energy during a high-strain-rate deformation.