how to model the thermal conductivity of a ZnO nanorod?

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1

Hello everyone,

I am not sure how to go about modelling the thermal conductivity of a ZnO nanorod using LAMMPS, any help would be good. I am using LAMMPS 64-bit 20160419 on windows.

Thanks

2

Hello everyone,

I am not sure how to go about modelling the thermal conductivity of a ZnO
nanorod using LAMMPS, any help would be good. I am using LAMMPS 64-bit
20160419 on windows.

​1) what you are asking about is a non-trivial to compute property, i.e. it
requires practice and a good understanding of basic​s of and statistical
mechanics. you are likely better off to make sure you train yourself well,
with reproducing simple examples for which results are known and gradually
working your way up.
2) ​look at: ​http://lammps.sandia.gov/doc/Section_howto.html#howto-20 and
http://lammps.sandia.gov/doc/Section_example.html#uppercase-directories
​3) start reading text books and the ​referenced publications so that you
can understand what it is that you are computing (and what not).
4) see the mailing list archives for previous discussion on this subject
and particularly for discussions on how the basic parameters can change
with different systems and how you get converged results.

​axel.​

3

And you can look at the scripts in examples/KAPPA.

Steve