README
1EAM database tool
2Xiaowang Zhou (Sandia), xzhou at sandia.gov
3
4based on this paper:
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6X. W. Zhou, R. A. Johnson, and H. N. G. Wadley, Phys. Rev. B, 69,
7144113 (2004).
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9This tool can be used to create an DYNAMO-formatted EAM
10setfl file for alloy systems, using any combination
11of the elements discussed in the paper and listed in
12the EAM_code file, namely:
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14Cu, Ag, Au, Ni, Pd, Pt, Al, Pb, Fe, Mo, Ta, W, Mg, Co, Ti, Zr
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16Steps:
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181) compile create.f -> a.out (e.g. gfortran create.f)
192) edit the input file EAM.input to list 2 or more desired elements to include
203) a.out < EAM.input will create an EAM *.set file
214) in DYNAMO or LAMMPS lingo, this is a setfl file
22 that can be used with the LAMMPS pair_style eam/alloy command
23