Abstract
Non-equilibrium molecular dynamics simulations were carried out to investigate mechanism of heat transfer in solids. The main target is to obtain atomic- and micro-scale understandings for interfacial thermal resistance, and three cases have been examined : (i) Interface between Lennard-Jones (LJ) model crystals with different orientations, (ii) Interface between an LJ crystal and amorphous material, and (iii) Interface between a silicon crystal and SiO_2 crystal. The temperature profile and the energy flux are calculated under a steady state with temperature-controled regions at the both ends of the system, and a temperature gap is observed in all cases when the temperature gradient is large. The lattice vibration analysis with help of the wavelet transform technique shows that the energy transfer is hindered at the surface, which suggests that phonons (especially with high frequency) are scattered at the interface.
