lammps/examples/reax/AuO13bbbd83a65crunner
lammps/examples/reax/AuO
13bbbd83a65crunner
AuO
AuO
README
README
Disclaimer: Using these force fields for systems they have not been explicitly trained against may produce unrealistic results. Please see the README file in each subdirectory for more detailed information.
Au/O
The follow information is reproduced from "Keith, J. A.; Fantauzzi, D.; Jacob, T.; van Duin, A. C. T. Phys Rev B 2010, 81, 235404" - The force field optimization involved parameterization of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au. For these phases the ReaxFF force field gives good agreement for the binding energy, volume of minimum energy, and curvature of the binding well around the minimum compared to the QM calculations used for parameterization.
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