EQUILIBRIUM MOLECULAR DYNAMICS SIMULATIONS ON INTERFACIAL PHONON TRANSPORT

In this chapter, we aim at presenting recent techniques based on an atomic-scale direct simulation, i.e., the equilibrium molecular dynamics (EMD) technique, allowing the estimation of interfacial thermal resistance and phonon transmission. EMD relies on the "natural" fluctuations of the quantities computed in a system that freely evolve with given interaction potentials and boundary conditions. It allows the treatment of small-size systems as well as of averaged microscopic quantities that cannot be excited macroscopically based on nonequilibrium approaches. Interfacial thermal resistance and phonon transmission in nanoscale or molecular systems are two of those quantities. The theoretical derivations of the interfacial resistance and phonon transmission in terms of the microscopic quantities are presented, and three applications of those latter formula including argon:heavy argon, Si:Ge, and CNT:Si interfaces are presented.