A transferable tight-binding potential for carbon

CH Xu, CZ Wang, CT Chan, KM Ho - Journal of Physics …, 1992 - iopscience.iop.org
CH Xu, CZ Wang, CT Chan, KM Ho
Journal of Physics: Condensed Matter, 1992iopscience.iop.org
An interatomic potential for carbon is developed that is based on an empirical tight-binding
approach. The model reproduces accurately the energy-versus-volume diagram of carbon
polytypes and gives a good description of the phonons and elastic constants for carbon in
the diamond and graphite structures. To test the transferability of the model to different
environments further, the authors performed molecular-dynamics simulations to study the
liquid phase and the properties of small carbon microclusters. The results obtained are in …
Abstract
An interatomic potential for carbon is developed that is based on an empirical tight-binding approach. The model reproduces accurately the energy-versus-volume diagram of carbon polytypes and gives a good description of the phonons and elastic constants for carbon in the diamond and graphite structures. To test the transferability of the model to different environments further, the authors performed molecular-dynamics simulations to study the liquid phase and the properties of small carbon microclusters. The results obtained are in good agreement with those obtained from ab initio calculations.
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