Dear LAMMPS users and experts,
Does LAMMPS provide ways of observing radiation effects of displacement cascades or energy deposition? Previous researches in this area have indicated that LAMMPS cannot do this - however; I am not sure if there have been any updates recently that allow for inspection of radiation damage.
Thank you,
Ben
Dear LAMMPS users and experts,
Does LAMMPS provide ways of observing radiation effects of displacement
cascades or energy deposition? Previous researches in this area have
indicated that LAMMPS cannot do this - however; I am not sure if there have
been any updates recently that allow for inspection of radiation damage.
have you searched through the publications listed here?
http://lammps.sandia.gov/papers.html
axel.
Try being a bit more specific. What do you mean by observing? Personally, I have used the
“compute ackland/atom” command to track grain boundary sliding in irradiated bcc Fe bicrystals via displacement cascades. See: DOI: 10.1103/PhysRevB.78.134114
There is a recent “compute voronoi” that one could use to track void formation. But in general
for other defects such as Frenkel pairs/stacking-fault tetrahedra etc, you’ll have to write your own analysis routines as Lammps is not a platform uniquely developed for radiation damage applications.
Carlos
If I were shooting ions at a substrate, would not the compute displace/atom be a good one to use? That would tell me the displacement of each atom and so I could potentially compare displacement density to ion trajectory. Is the compute ke/atom a good method to use? I was thinking of using this to calculate the the ke/atom during ion collision. Do you see anything wrong with using this approach for radiation damage?
Ben
When it comes to analyzing data you’re totally free when choosing the techniques you think will display best the physics you are trying to study. Certainly the compute/displace can help you track the atomic locations after the cascade. The ke/atom + some tricks could help you to get a feeling for the local temperature spike reached by the material. It all depends what your ultimate goal is and what physics your system is to follow. Generally speaking, if you can make a compelling case in your data report no reviewer should turn down your work based on which tools you picked to analyze the results. A bit of trial and error might be required to find the best variables that give a clear picture of the transformations occurring inside the material.
Carlos
you’ve already gotten some good suggestions on this
thread. If there is some diagnostic you know is
useful to this class of problem, that LAMMPS does
not have, please describe it, and it’s possible
someone may give you (or the developers) ideas
about how easy it would be to implement.
Steve