Dear all,
I would like to know if LAMMPS can be used to simulate the arc ablation, cause I want to observe the surface characteristics of the material after ablation, and if so, which commands are relevant to this simulation?
Any help would be much appreciated.
Thank you. Regards,
zy
The answer to your question is: it depends
On one hand, you are looking at a macroscopic process that is way beyond the time and length scales of what is accessible to atomic scale MD simulations. So you cannot just simulate the entire process and then investigate the results. Most of the structural features of the surface after the process will be too large to be relevant at the length scales accessible to MD simulations.
On the other hand, it is certainly possible to mimic the process on a local scale (a few 10s or 100s of nanometers for some nanoseconds depending on how much computational resources you have access to, and you would likely need a lot). How well this works depends on a) the model for the material you are using (e.g. pair style and thus potential function) for and b) how well you can describe the transfer of energy to your system and how well and for how long you need to control it. Using the two-temperature model (TTM) comes to mind, for example, but also simple heating and then quenching of the sample might suffice to just study local effects.
How much these issues apply to your specific project is not easy to assess from just a general question. The best way to approach this is usually to search the published literature for similar studies and then look at what methodology was used. With this information you can then decide whether MD simulations in general are applicable for your projects and then check the LAMMPS manual to see if the necessary components are available.