Dear all,

Recently I have tried to use the compute heat/flux command to calculate the thermal conductivity of single crystal silicon based on the example of argon.

Well, there is problem about the result of argon, but the thermal conductivity of silicon I caculated is only about 0.2W/mK at 200K. In fact, it should be about several hundreds W/mK at 200K. The calculation method is the between argon and silicon. And I have checked the parameters of silicon input file including the potential funtion.

I don’t what’s the problem. So anyone others who is also interested in calculating thermal property of materials can check about this, to see whether there is any problem about the compute heat/flux command. Thank you very much!

Best wishes!

Sincerely yours

What potential for Si and what units did you use? The example

in the compute heat/flux doc page is in "real" units, whereas

you would likely use "metal" units for Si with the potentials

LAMMPS provides. So many things would be different.

Steve

2010/4/13 Shenghong Ju <[email protected]...>: