Hi everyone,
I’m using the ‘compute Voronoi/atom occupation’ command to locate interstitial atoms and vacancies, and I’ve successfully applied it in a simple metal system, e.g. Fe, Cu, etc. However, I’m wondering if lammps can locate antisite defects (for example, in a Fe-Ni binary alloy, a Ni atom takes the place of a Fe atom). If it can help, what command should I use?
Thanks in advance.
Sherry
Hi everyone,
I'm using the 'compute Voronoi/atom occupation' command to locate
interstitial atoms and vacancies, and I've successfully applied it in a
simple metal system, e.g. Fe, Cu, etc. However, I'm wondering if lammps can
locate antisite defects (for example, in a Fe-Ni binary alloy, a Ni atom
takes the place of a Fe atom). If it can help, what command should I use?
LAMMPS offers quite a selection of computes, that provide information
about the structure and properties of the immediate neighborhood of
individual atoms.
i suggest you set up a small test system, that contains all the structural
features, you would like to be able to identify and then apply all of those
computes and output a dump file with them.
then you can study from the dump file (e.g. through visualization) which of
those computes is most suitable for identifying the features you are
looking for for your specific systems. whether compute voronoi/atom is a
good indicator is difficult to say in general.
axel.