Dear Steve,
I am using fix thermal/conductivity command and fix ave/spatial command to calculate thermal conductivity of carbon nanotubes with non-periodic boundary conditions along the axis.
I want to know if this method can be used in calculating the thermal conductivity of a finite nanostructures (not bulk and periodic boundary).
For example, when I used “boundary s s s” in my thermal conductivity calculation, the number of layers can not remain the same during the simulation, Is it normal?
I wonder if the Muller-Plathe method only can be used in bulk material and periodic boundary conditions.
Thanks,
kaviany