Dear LAMMPS users,
how can i find the melting point for nanoparticule ,i done the calcul using lammps system but always give wrong value, i used it for 10 and 29 atome of Si
where is the problem ?i must increase the number of atoms for the nano particule or the number of steps.
I stoped in the first step of simulation,Please help me.
Regards
It sounds like your problems with LAMMPS are more fundamental than an incorrect melting point. I suggest you start by trying to reproduce some basic properties of Si, compering to literature values calculated for the same interatomic potential that you are using. Good properties are pressure and potential energy as a function of temperature and volume.
Aidan
Dear LAMMPS users,
how can i find the melting point for nanoparticule ,i done the calcul
using lammps system but always give wrong value, i used it for 10 and 29
atome of Si
how did you try to determine the melting point? what is the "right"
value? and where did you look it up?
simulating melting (or freezing) on the atomic scale is not as trivial as
you might think. the naiive approach via melting-freezing cycles typically
has a very large hysteresis.
where is the problem ?i must increase the number of atoms for the nano
particule or the number of steps.
I stoped in the first step of simulation,Please help me.
i think the proper approach is to first stick your nose into the published
literature on deriving the melting point from atomic molecular dynamics
simulations. then teach yourself doing it for a bulk system and then look
into how to translate the available methods for nano-particles, if they
make sense at all.
axel.