Hi all,
has anybody already tried to calculate the thermal conductivity via the
green-kubo equation and has implemented this calculation into Lammps??
Because I'm trying to do that for a twobody-threebody-potential (SW), but
without any profit. I wanted to implement the computation of the heat flux
in the file pair_sw.cpp because all forces (depending on twobody and
threebody interaction) will there be already present.
I hope you could help me.
Harald
You can send an email to Ase Henry (ase at mit.edu), who I thnk is trying
to do something similar in a REBO potential he wrote for C-nanotubes,
i.e. add a thermal conductivity calc.
Steve
Harald,
I do not know if any one did it with lammps, but here is a presentation from people at JPL who did it (here for Tersoff instead of SW)
http://www.wag.caltech.edu/events/cmdf/CMDF(050823)%20-%20Oyafuso,%20Fabiano%20-%20Thermal%20Conductivity%20Calculations.pdf
I remember a presentation from Oyafuso in which he explained it. You may find it in one of his papers, or send him an email asking where you can find it.
vale
Harald,
We have used Green-Kubo, but mainly for viscosity calculations. We normally
post-process measured quantities like system pressures or energies. You can
use compute to specify your quantity of interest and time average it using
fix ave/time.
Pieter