Generalizing the environment-dependent interaction potential for carbon
2000; American Physical Society; Volume: 63; Issue: 3 Linguagem: Inglês
10.1103/physrevb.63.035401
ISSN1095-3795
Autores Tópico(s)Material Dynamics and Properties
ResumoA transferable empirical potential for carbon is developed by extending the environment-dependent interaction potential proposed for silicon. Generalized coordination functions, parametrized using ab initio data, describe dihedral rotation, nonbonded $\ensuremath{\pi}$-repulsion and fractional coordination. Elastic constants agree well with experiment, and simulations of liquid carbon compare very favorably with Car-Parrinello calculations. Amorphous networks generated by liquid quench have properties superior to those of the Tersoff, Brenner, and orthogonal tight-binding methods.
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