Phase Transition of Nanoparticle in vaccum

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1

Dear all,

I am studying phase transition behaviour of materials using LAMMPS. My system is in NVT and vaccum to get zero pressure environment.

In literature there have been several methods discussed to identify the phase transition-such as potential energy distributions or Lindemann index as a function of temperature and several other factors.

What should be the best criteria to study melting/sublimation of Nanoparticle in an isolated environment?

Thanks and regards,
Theo Cronenberg

2

Not sure which is the best since this will also depend on the specifics of your systems, but LAMMPS has a whole bunch of per-atom computes that compute some structure-related parameter (ackland/atom, cna/atom, contact/atom, coord/atom, orientorder/atom, ptm/atom, etc.) so you could try them out and see which is most useful in your case.

HTH,
Axel.