Reg: Metal Thermal Conductivty by Green Kubo Or Muller-Plathe formalism

Dear All,

I am a PhD student working broadly in nanoscale heat transfer. I recently came across to a problem where I am unable to find thermal conductivity of copper nanoparticle through LAMMPS which I want to compare with bulk thermal conductivity of Copper. I have checked the LAMMPS forum and get to know that MD only calculates lattice thermal conductivity and did not consider electron transport. Is it correct to say this? I have seen the same problem faced by many LAMMPS users but did not find a solution. Can anyone please tell me how to proceed further in determining the thermal conductivity of metal through LAMMPS as Green Kubo method only calculate the lattice thermal conductivity. What other method can I incorporate to extend my code in LAMMPS to get the metal conductivity. It would be of great help to me if you can guide me with your valuable suggestions.

Thanks in advance.

Dear All,

I am a PhD student working broadly in nanoscale heat transfer. I recently
came across to a problem where I am unable to find thermal conductivity of
copper nanoparticle through LAMMPS which I want to compare with bulk thermal
conductivity of Copper. I have checked the LAMMPS forum and get to know that
MD only calculates lattice thermal conductivity and did not consider
electron transport. Is it correct to say this? I have seen the same problem
faced by many LAMMPS users but did not find a solution. Can anyone please
tell me how to proceed further in determining the thermal conductivity of
metal through LAMMPS as Green Kubo method only calculate the lattice thermal
conductivity. What other method can I incorporate to extend my code in
LAMMPS to get the metal conductivity. It would be of great help to me if you
can guide me with your valuable suggestions.

this is an inquiry best answered by a thorough research of the
published literature on this topic.

axel.

Classical MD does not model electrons, so

you won’t get electronic contributions to Kappa.

You can look at fix ttm, which is a different

way of treating thermal transport, but not

related to measuring Kappa.

Steve