[lammps-users] use compute heat/flux for Si thermal conductivity

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1

All,

I just installed the latest version of LAMMPS and ran the example provided to calculate the thermal conductivity of Ar at 70 K, which matched what was on the lammps site. I replaced the corresponding sections in the input file to model Si crystal at 300K (see attached), but I’m not able to get the reported thermal conductivity in the literature (~120 W/mK). Attached is the input file. Does anybody have a suggestion as to what I’m doing wrong?

thanks
Jaime

in.Si_GK_thermal_k (1016 Bytes)

2

All,

I just installed the latest version of LAMMPS and ran the example provided
to calculate the thermal conductivity of Ar at 70 K, which matched what was
on the lammps site. I replaced the corresponding sections in the input file
to model Si crystal at 300K (see attached), but I'm not able to get the
reported thermal conductivity in the literature (~120 W/mK). Attached is the
input file. Does anybody have a suggestion as to what I'm doing wrong?

if you are using the potential file shipped with LAMMPS,
then you have forgotten to switch to metal units.

see the Restrictions section in the documentation of the sw pair style.

cheers,
      axel.