tersoff potential deposition-crystallinity factor

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1

Hello,

This is my first time using this so I don’t know the protocol here but here is my question:

I have script that is a homoepitaxial deposition of a wurtzite crystal using a tersoff potential and want to determine the crystallinity of the deposition. To do this I plan on determining the nearest neighbor distances for each deposited atom and comparing these distances with the ideal distances for a perfect crystal. I am not sure how to go about determining the nearest neighbor distances though, would a compute rdf work for me if I ran it after the deposition in a cool down fix?

Thanks

Jeff

2

Hello,

This is my first time using this so I don’t know the protocol here but here
is my question:

http://lammps.sandia.gov/guidelines.html

For future reference.

Regards,
Ben

3

hi jeff,

Hello,

This is my first time using this so I don’t know the protocol here but here
is my question:

I have script that is a homoepitaxial deposition of a wurtzite crystal using
a tersoff potential and want to determine the crystallinity of the
deposition. To do this I plan on determining the nearest neighbor distances
for each deposited atom and comparing these distances with the ideal
distances for a perfect crystal. I am not sure how to go about determining
the nearest neighbor distances though, would a compute rdf work for me if I
ran it after the deposition in a cool down fix?

have you looked at the cna/atom compute?

http://lammps.sandia.gov/doc/compute_cna_atom.html

this sounds a lot like the information that you want to extract.
you may have to teach it the lattice for your crystal, though.

other than that, the best way to scan nearest neighbors is
to request and process a neighbor list.

axel.