Contradiction in implementation of Tersoff potential

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1

Dear LAMMPS users,

Hi,

According to the tersoff’s paper on potential, I think the formula in " http://lammps.sandia.gov/doc/pair_tersoff.html " is only valid for case of 1 component system, i.e. Si system [1]. But, for case of multi-component system such as SiC, Tersoff-2 should be used [2]. In the website however, it used [1] for SiC which I think it is incorrect. Any comment please ?

Thanks in advance,

Ali

[1] Tersoff, J. (1988). Empirical interatomic potential for silicon with improved elastic properties. Physical Review B, 38(14), 9902.

[2] Tersoff, J. (1989). Modeling solid-state chemistry: Interatomic potentials for multicomponent systems. Physical Review B, 39(8), 5566.

2

The formula on the tersoff doc page explains how it
is used in alloy files list Si.C.tersoff. Aidan can
likely comment further on different analytic
forms.

Steve