Dear all,

I’m doing MD simulations of polymer-based nanocomposite materials and I’d like to investigate the local elastic constants in my material. I’ve seen that most of the works in the literature make use of the method developed by J.F. Lutsko (Journal of Applied Physics, 64:1152-1154, 1988) based on the calculation of the local stress.

Do you know if it is possible to derive from LAMMPS simulations the local elastic constants with this method? If not, is there another approach in LAMMPS which allows for the computations of these material quantities?

Thanks,

Marcello

Dear all,

I'm doing MD simulations of polymer-based nanocomposite materials and I'd

like to investigate the local elastic constants in my material. I've seen

that most of the works in the literature make use of the method developed by

J.F. Lutsko (Journal of Applied Physics, 64:1152-1154, 1988) based on the

calculation of the local stress.

Do you know if it is possible to derive from LAMMPS simulations the local

elastic constants with this method? If not, is there another approach in

i don't know the paper and don't know the method (because that is not

my field), but what LAMMPS *can* do is described in the documentation.

thus all you have to do is to compare what the paper needs to compute

with what LAMMPS offers. e.g. there is the per atom virial stress and

there are options to compute stress on a grid in the atoms to

continuum package.

LAMMPS which allows for the computations of these material quantities?

check the literature for alternatives (i am certain there are plenty

more) and compare those with the documentation, just as i mentioned

above

axel.

See also the examples/ELASTIC dir for an example

of what LAMMPS can do.

Steve