Hi,
I am wondering which ensemble i should use, nve or npt if I want to
simulate a nanowire tension phenomenon. Will the result be
affected by choosing different ensemble?
Is there any rule when choosing suitable ensemble? Thanks for any
guiding.
Best regards,
Han
Hi, Han
Since you want to simulate the deformation of a nanowire with free surfaces, the ensembles are in fact not exactly fit for the nanowire case. The thing is how do you to apply the deformation? (displacement or force?) Literaturally, we are using NVT ensemble and scale the position of atoms in the wire at the loading direction and then relax it for enough long time. There are a lot of papers on metal nanowires.
Ajing