This section covers the Ackland et al. 2004 iron and phosphorus parameters as they are implemented into the
towhee_ff_Ackl2004 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 with small amounts of phosphorus impurities, 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 Graeme Ackland who provides an electronic copy of these parameters on his
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 Ackl2004
Ackland et al. 2004 in Towhee
The official force field name for these parameters is 'Ackl2004'. 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' : iron. Uses a 5.3 Angstrom cutoff.
- 'P' : phosphorus. Uses a 5.3 Angstrom cutoff.
There are no coulombic interactions for this potential.
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