Dear LAMMPS-Users,
I would like to start the MD calculations for different crystals using LAMMPS.
I am interested in two problems.
1) Thermal conductivity of the low doped silicon crystals by Ga, Ca, B, As, and P.
2) Lithium ions diffusion in the crystals containing Li, La, Zr, and O.
Where I can find the force field data for atoms in these different compounds?
Thanks in advance for yours replies.
Bohdan Andriyevskyy
Dear LAMMPS-Users,
I would like to start the MD calculations for different crystals using
LAMMPS.
I am interested in two problems.
1) Thermal conductivity of the low doped silicon crystals by Ga, Ca, B,
As, and P.
2) Lithium ions diffusion in the crystals containing Li, La, Zr, and O.
Where I can find the force field data for atoms in these different
compounds?
the best place to look for possible force field parameters is the
published literature. search for publications of similar systems under
similar conditions and then track down what the origin of the
potentials used in those publications are and how they were validated
for transferability. you may be able to pick up potentials for the
elements you are looking for at the same location or at least recipes
how to generate them. those publications should also give you an
impression of the error bars and potential finite size effects. from
my limited personal experience, i would expect that neither topic is
simple and straightforward to implement.
axel.