60d03f34cc
also add parameters for Cr and document in README file and change the code to create output files with .eam.alloy extension
36 lines
1.4 KiB
Plaintext
36 lines
1.4 KiB
Plaintext
EAM database tool
|
|
Xiaowang Zhou (Sandia), xzhou at sandia.gov
|
|
|
|
Revised version including fixes from https://www.ctcms.nist.gov/potentials/entry/2004--Zhou-X-W-Johnson-R-A-Wadley-H-N-G--Al/
|
|
|
|
based on this paper:
|
|
|
|
X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
|
|
144113 (2004).
|
|
|
|
Parameters for Cr were taken from:
|
|
Lin Z B, Johnson R A and Zhigilei L V, Phys. Rev. B 77 214108 (2008)
|
|
|
|
This tool can be used to create an DYNAMO-formatted EAM
|
|
setfl file for alloy systems, using any combination
|
|
of the elements discussed in the paper and listed in
|
|
the EAM_code file, namely:
|
|
|
|
Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr, Cr
|
|
|
|
WARNING: Please note that the parameter sets used here are all optimized
|
|
for the pure metals of the individual elements and that mixing rules will
|
|
be applied for creating the inter-element interactions. Those are inferior
|
|
to models where the mixed terms were specifically optimized for particular
|
|
alloys. Thus any potential files created with this tool should be used
|
|
with care and test calculations (e.g. on multiple binary mixtures) performed
|
|
to gauge the error.
|
|
|
|
Steps:
|
|
|
|
1) compile create.f -> a.out (e.g. gfortran create.f)
|
|
2) edit the input file EAM.input to list 2 or more desired elements to include
|
|
3) a.out < EAM.input will create an *.eam.alloy potential file
|
|
4) in DYNAMO or LAMMPS context this file is referred to as a setfl file
|
|
that can be used with the LAMMPS pair_style eam/alloy command
|