Dear,
I’m an user of lammps.Iwant to do some simulation about Si3N4, but I didn’t find the potential between Si and N in the lammps offical website.If you have or know how to get it, please help me.
Thank you very much!
Sincerely,
Sui.
Dear,
I'm an user of lammps.Iwant to do some simulation about Si3N4, but I
didn't find the potential between Si and N in the lammps offical website.If
you have or know how to get it, please help me.
classical MD potentials don't work based on elements (that is quantum
mechanics), but on atom types. thus you need to find a potential that is
specifically applicable to your compound or class of compounds. also, most
potentials are only transferable to a limited range of thermodynamic
states.
the LAMMPS distribution only provides the software to run all kinds of
different types of potentials, and bundles only a select, small number of
parameters for running some of the examples (for others force field
specific tools (e.g. CHARMM, Amber) are required and their output then
converted to a LAMMPS data file.
at any rate the canonical source for potential parameters is the published
literature. search for papers that have done simulations of your material
of interest (or something sufficiently similar) and at the thermodynamic
state you are interested in, and then look up what potential type and
parameter sets were used, and finally compare the potential type to what is
available in LAMMPS to find out what your input has to be.
axel.