Making alloy/solid solution of multiple elements for LAMMPS

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2

I am doing research simulation on alloy under stress. I need to make a bar of single/polycrystals and observe the alloy under mechanical stress. I’ve made atoms in .xsf and other formats in Atomsk before. Can I use Atomsk to create alloys or solid solutions? And how would I integrate the .xsf or other formats of atomic coordinates into LAMMPS input script?

P.S. sorry for the previous mail had no body. I accidentally sent it before writing any descriptions.

3

I am doing research simulation on alloy under stress. I need to make a bar of single/polycrystals and observe the alloy under mechanical stress. I've made atoms in .xsf and other formats in Atomsk before. Can I use Atomsk to create alloys or solid solutions? And how would I integrate the .xsf or other formats of atomic coordinates into LAMMPS input script?

4

another useful (but old) link:
https://lammps.sandia.gov/doc/2001/data_format.html

If you don't want to build your DATA filee from scratch, and if you
are willing to consider other builder tools, here is a link to several
programs which build files for LAMMPS:
https://lammps.sandia.gov/prepost.html

Some of them can read atom coordinates from PDB files (or other
related files). However most of them cannot assign force-field
parameters automatically using only the data from PDB files.

  Also, search the LAMMPS mailing list to find out what tool was best
for building the kind of system you need. (Usually it depends on the
kind of force-field you want to use.)

I don't know if this helps.

Andrew

5

Thanks, I’ll check them out.