53 lines
2.1 KiB
Plaintext
53 lines
2.1 KiB
Plaintext
EAM database tool
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Fortran version (create.f) by Xiaowang Zhou (Sandia), xzhou at sandia.gov
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with revisions by Lucas Hale lucas.hale at nist.gov from https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Al/
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Python version (create_eam.py) by Germain Clavier germain.clavier at gmail.com
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Most parameters based on this paper:
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X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
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144113 (2004).
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Parameters for Cr were taken from:
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Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008)
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This tool can be used to create an DYNAMO-formatted EAM
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setfl file for alloy systems, using any combination
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of the elements discussed in the paper and listed in
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the EAM_code file, namely:
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Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr, Cr
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WARNING: Please note that the parameter sets used here are all optimized
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for the pure metals of the individual elements and that mixing rules will
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be applied for creating the inter-element interactions. Those are inferior
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to models where the mixed terms were specifically optimized for particular
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alloys. Thus any potential files created with this tool should be used
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with care and test calculations (e.g. on multiple binary mixtures) performed
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to gauge the error.
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Steps (create.f):
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1) compile create.f -> a.out (e.g. gfortran create.f)
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2) edit the input file EAM.input to list 2 or more desired elements to include
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3) a.out < EAM.input will create an *.eam.alloy potential file
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Steps (create_eam.py):
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Usage: create_eam.py [-h] [-n NAME [NAME ...]] [-nr NR] [-nrho NRHO]
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options:
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-n NAME [NAME ...], --names NAME [NAME ...]
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Element names
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-nr NR Number of point in r space [default 2000]
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-nrho NRHO Number of point in rho space [default 2000]
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1) you must have numpy installed
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2) run "python create_eam.py -n Ta Cu" with the list of desired elements
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3) this will create an *.eam.alloy potential file
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in DYNAMO or LAMMPS context the created file is referred to as a setfl file
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that can be used with the LAMMPS pair_style eam/alloy command
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