QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: DR.HARSHA on May 11, 2017, 08:39

Title: can we calculate thermal conductivity for unit cells ?
Post by: DR.HARSHA on May 11, 2017, 08:39

I want thermal conductivity for al2o3, can we do it in VNL or is it possible at all, but i have seen it for carbon nano tubes, an single atoms. It is just a doubt, if any one knows any information plz let me know.

Title: Re: can we calculate thermal conductivity for unit cells ?
Post by: Jess Wellendorff on May 11, 2017, 08:42

I guess you would do it using a DeviceConfiguration to compute the PhononTransmissionSpectrum, similar to what is done for nanotubes in a tutorial: http://docs.quantumwise.com/tutorials/thermoelectrics_cnt_isotope/thermoelectrics_cnt_isotope.html (http://docs.quantumwise.com/tutorials/thermoelectrics_cnt_isotope/thermoelectrics_cnt_isotope.html)