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.

Keywords

Tight bindingTransferabilityInteratomic potentialDiamondCarbon fibersGraphiteMaterials sciencePhase diagramPhononMolecular dynamicsAb initioAb initio quantum chemistry methodsMolecular physicsChemical physicsPhase (matter)Computational chemistryElectronic structureCondensed matter physicsChemistryMoleculePhysicsComputer scienceQuantum mechanicsComposite number

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Publication Info

Year
1992
Type
article
Volume
4
Issue
28
Pages
6047-6054
Citations
630
Access
Closed

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Cite This

C. H. Xu, CZ Wang, C. T. Chan et al. (1992). A transferable tight-binding potential for carbon. Journal of Physics Condensed Matter , 4 (28) , 6047-6054. https://doi.org/10.1088/0953-8984/4/28/006

Identifiers

DOI
10.1088/0953-8984/4/28/006