[lammps-users] Lammps for SiO2 structure.

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1

Hi Manager,

I have some questions about Lammps: Can it run MD simulation for a SiO2 bulk system?? Does Lammps have a good atomic potential for SiO2 materials, if it has, which type is the best choice??

Best regards,

Mr. Jun Zhong

2

Jun,

Yes, LAMMPS can simulate bulk SiO2. This has been done. There are several choices for potentials — see the literature. You’ll have to pick the best one. You have to feed the potentials to LAMMPS yourself.

See:

“Force fields for Silicas and Aluminophosphates Based on Ab Initio Calculations” by van Beest, Kramer, and van Santen.

“Interactions and structure of poly.dimethylsiloxane. at silicon dioxide surfaces: Electronic structure and molecular dynamics studies,” Tsige, Soddemann, Rempe, Grest, Kress, Robbins, Sides, Stevens, Webb.

Paul