“…Many modeling studies on Joule heating and heat diffusion have been performed at the macroscale, but at this scale the molecular picture of the material is lost, and although these theory levels are very appealing on a computational point of view, it is not possible to follow the molecular mechanisms involved in the phenomena. [69][70][71] On the other side, there are very accurate studies based on quantum-mechanical pictures, where of course a very limited system size can be explored, reducing the capability to directly compare these studies to experimental results. 41 Modeling studies based on molecular dynamics simulation (MD) method coupled with heat ow equations have been reported for metal systems.…”