This section covers the Mendelev et al. 2003 iron parameters as they are implemented into the
towhee_ff_Mend2003 file in the ForceFields directory. All of the Towhee atom types for this force field
are listed, along with a short description of their meanings. This force field was intended for solid and liquid
simulation of iron and uses the 'Embedded Atom Method' potential and is not easily combined with other
potentials due to the explicit mixing rules used with that potential.
I would like to acknowledge Mikhail Mendelev for kindly providing me with
an electronic copy of these parameters.
Any discrepencies (especially typos) from the published values
are the sole responsibility of Marcus G. Martin, and I welcome feedback on how this implementation compares
with other programs.
References for Mend2003
Typos and clarifications for Mend2003
Mendelev et al. 2003 in Towhee
The official force field name for these parameters is 'Mend2003'. Here I list the
atom names for use in the towhee_input file, along with a brief description (although
the meaning of the atom names should be obvious). There were two parameterizations presented
in that paper and they are both implemented here.
Please note that the capitalization and spacing pattern is important
and must be followed exactly as listed here.
- 'Fe-p2' : iron potential 2. Uses a 5.2 Angstrom cutoff.
- 'Fe-p4' : iron potential 4. Uses a 6.0 Angstrom cutoff.
There are no coulombic interactions for this potential.
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