I am interested in calculating the thermal conductivity of metals that are typically used in nuclear fusion reactors. These metals often contain defects such as He bubbles, interstitials, and vacancies.
- Methods: Could you please suggest the most suitable method for calculating thermal conductivity in these metal systems? I have read about various techniques, but I am unsure which one would be best for metals with existing defects. (if someone has tried already?)
- Potentials: Additionally, I would appreciate recommendations for the best existing interatomic potentials for simulating these kinds of metal systems with defects.
Thank you very much for your guidance!
Have you done some research on how thermal energy is predominantly conducted in metals?
Is it by collisions of atoms?
Dear Axel Kohlmeyer,
Thank you for your response. Yes, I understand that in metals, thermal energy is primarily conducted by free electrons rather than by collisions of atoms. The presence of defects like He bubbles, interstitials, and vacancies can disrupt this electron flow and thus impact thermal conductivity.
Given this, I am looking for guidance on the most suitable computational methods and interatomic potentials to accurately simulate thermal conductivity in defected metal systems. Any specific recommendations on methodologies or potentials that have been effective in similar studies would be greatly appreciated.
Thank you again for your insights!