Research journals are reporting different values of thermal conductivity of graphene. What are all the possible reasons for it?
One of the possible reasons could be the time scale of sampling considered for the calculations. Generally in MD simulation, the canonical ensemble considered with (N, V, T), and the sample size (atoms). Please have a look at the computational parameters considered in the calculation before comparing the direct results obtained from different groups. Phonon scattering time is a very crucial parameter that decides the propagation of phonons, in such a case phonon lifetime need to be calculated carefully.
Dear Safwan al-qawabah
Thank you very much for the article. My exact question is to know the effect of MD simulation parameters while calculating the thermal conductivity value.
For example, Green-Kubo and Muller-Plathe methods show different thermal conductivity values and also the simulation time, simulation box, and etc...
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Carbon Materials
- Graphite
- Graphene