We know thermal conductivity=-heat flux/temperature profile;
This is what I written in my input file:
fix fluxLi Li_ions thermal/conductivity 10 z 24 swap 1
fix fluxF F_ions thermal/conductivity 10 z 24 swap 1
compute ke all ke/atom
variable temp atom c_ke/0.0001292355
fix 4 all ave/spatial 1 50000 50000 z 0.0 2 v_temp file tmp.profile units box
thermo_style custom step temp press vol ke f_fluxLi f_fluxF
The output is like:
Step Temp KinEng fluxLi fluxF
150001 302.71508 39.089866 614.97774 589.9992
Therefore I think I should do something like:
Thermal conductivity =-1/2 (hear flux Li+heat flux F)/temperature profile
The factor 2 is because the hot layer is in the centre, and two cold layers are at the ends. As a result, the heat flux can go both way.
I don’t know what I thought is correct or not since in the lammps manual does specify this problem.
Anyone has any thoughts?