Thermal conductivity of multi-component system

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1

Hi

I want to simulate thermal conductivity of a multi component system (such as Cu-Ar) by G-K method. But the result I have obtained is much higher than the actual result. The problem is I didnt subtract the partial entalpy term. Thats why I am getting error. I have read that, partial enthalpy term can be incorporated in heat/flux command like this:
compute flux all heat/flux myKE myPE myStress penthalpy …

but I am getting error in heat/flux command .
how can I get the thermal conductivity correctly for multi component system in LAAMPS.

Thanks,
Siyam

2

Hi

I want to simulate thermal conductivity of a multi component system (such as Cu-Ar) by G-K method. But the result I have obtained is much higher than the actual result. The problem is I didnt subtract the partial entalpy term. Thats why I am getting error. I have read that, partial enthalpy term can be incorporated in heat/flux command like this:
compute flux all heat/flux myKE myPE myStress penthalpy …

where did you read this? it cannot be in the LAMMPS documentation, as the syntax above is in conflict with the documentation at: https://lammps.sandia.gov/doc/compute_heat_flux.html

but I am getting error in heat/flux command .

as you should. the authoritative source is the LAMMPS documentation and that does not know the syntax you are using.

axel.

3

the heat/flux syntax is wrong according to lammps documentation. so how can I get the thermal conductivity correctly for multi component system in LAMMPS. is there any way to subtract partial enthalpy term ?

4

the heat/flux syntax is wrong according to lammps documentation.

you didn’t answer my question of where you found that unsupported syntax.

so how can I get the thermal conductivity correctly for multi component system in LAMMPS. is there any way to subtract partial enthalpy term ?

according to the examples/KAPPA folder, LAMMPS supports 5 different ways to compute thermal conductivity. i would expect that at least one of those methods would be applicable to your case, even if using compute heat/flux is not.

axel.

5

I have read about the syntax from the following link:
https://lammps.sandia.gov/threads/msg39318.html

6

As the email says, this is for a MODIFIED version of compute heat/flux.