[lammps-users] Reactive Potential for Silicon Oxygen Systems

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1

Is there any reactive potential in LAMMPS for Silicon Oxygen systems other than ReaxFF.
I use ReaxFF to calculate vibrational spectra of crystalline Silicon but the result is far from experiment. Higher frequency modes are shifted to lower frequencies with respect to experiment. I am thinking to move another potential but I also need chemical reactions during the simulation.
Sincerely.
DUNDAR YILMAZ
Phd Candidate
Bilkent University Dept. of Physics
[email protected]...

2

Tersoff is also a bond-order potential, i.e. bonds break
and form on-the-fly.

Steve

3

However I wonder if Tersoff potential parameters exist for Si-Oxygen systems. I know that they do exist for Si/Ge/C systems.

Manoj

2009/4/11 Steve Plimpton <[email protected]>