In a project, I have to simulate the reaction between carbon nanotube (C) and molten silicon (Si) using LAMMPS. As far as I learned, there is not a classical force field capable to simulate the Si-C reaction, except for density-functional tight-binding calculations with LATTE library.

However, to use LATTE library, I still need two input files/folders: latte.in and TBparams. Where can I find a set of suitable parameters describing Si-C interation in order to configure the two input files/folders? Are there tutorial or documentation that explain the parameters and the standard way to prepare the two input files/folders?

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    $\begingroup$ "there is not a classical force field capable to simulate the Si-C reaction" - while I am not an expert in reaction dynamics etc, what about Tersoff potential? Tersoff potential has always worked well for me in the case of certain thermodynamic properties. $\endgroup$ Oct 29, 2022 at 14:23
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    $\begingroup$ I have tried Tersoff potentials, although it is accurate in reproducing thermaldynamic properties, it cannot describe reaction. $\endgroup$ Oct 31, 2022 at 13:11
  • $\begingroup$ I think there are no parameters available for Si-C interaction, one has to repeat the calculation done by Negre et al. for Silicon and Carbon to get the parameters. $\endgroup$ Nov 2, 2022 at 17:03
  • $\begingroup$ @meTchaikovsky was the last comment by Magic_Number helpful? Did you figure anything out over the last 7 months? Are you still actively in need of an answer? Please update us! $\endgroup$ Jun 11, 2023 at 17:46


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