ABSTRACT
The non-equilibrium state is at the core of transport phenomena. For instance, applying a temperature gradient to a system leads to a flow of energy until equilibration is achieved. This is the basis of non-equilibrium molecular dynamics (NEMD) simulations: in a way similar to experiments, one applies a known cause and measures the outcome. The classical nature of molecular dynamics (MD) restricts the scope of NEMD to the high temperature limit. Quantum effects such as zero-point vibrations are not accounted for, since in MD nuclear degrees of freedom are treated classically. The chapter shows that non-equilibrium molecular dynamics can be a very efficient method for probing thermal transport properties of both crystalline and amorphized semiconductors. Keeping in mind the inherent limitations of molecular dynamics due to its classical nature, one can easily access complex properties, such as thermal conductivity, in very large systems presenting complex geometries. NEMD is an important tool for tailoring new materials, according to their thermal properties.
