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