Molecular dynamics simulation of thermal conductivities of superlattice nanowires

Materials with low thermal conductivity, high electric conductivity and high Seebeck coeffi-cient are desirable for high performance solid-state thermoelectric devices. The performance of thermoelectric devices depends on the figure of merit ZT, given by 2(/),ZTSTsl= where , , , STsl are the Seebeck coefficient, absolute temperature, electrical conductivity and thermal conductivity, respectively. To compete with the phase change based energy conversion devices economically, materials with …

Molecular dynamics simulation of thermal conductivities of superlattice nanowires

Nonequilibrium molecular dynamics simulations were carried out to investigate heat transfer in superlattice nanowires. Results show that for fixed period length superlattice nanowires, the ratio of the total interfacial thermal resistance to the total thermal resistance and the effective thermal conductivities are invariant with the changes in interface numbers. Increasing the period length leads to an increase in the average interfacial thermal resistance, which indicates that the interfacial thermal resistance depends not only on the materials that constitute the alternating segments of superlattice nanowires, but also on the lattice strain throughout the segments. The modification of the lattice structure due to the lattice mismatch should be taken into account in the acoustic mismatch model. Simulation results also demonstrated the size confinement effect on the thermal conductivities for low dimensional structures, i.e. the thermal conductivities and the inter-facial thermal resistance increase as the nanowire cross-sectional area increases.