Interfacial thermal conduction and negative temperature jump in one-dimensional lattices.

We study the thermal boundary conduction in one-dimensional harmonic and phi(4) lattices, both of which consist of two segments coupled by a harmonic interaction. For the ballistic interfacial heat transport through the harmonic lattice, we use both theoretical calculation and molecular dynamics simulation to study the heat flux and temperature jump at the interface as to gain insights into the Kapitza resistance at the atomic scale. In the weak coupling regime, the heat current is proportional to the square of the coupling strength for the harmonic model as well as anharmonic models. Interestingly, there exists a negative temperature jump between the interfacial particles in particular parameter regimes. A nonlinear response of the boundary temperature jump to the externally applied temperature difference in the phi(4) lattice is observed. To understand the anomalous result, we then extend our studies to a model in which the interface is represented by a relatively small segment with gradually changing spring constants and find that the negative temperature jump still exists. Finally, we show that the local velocity distribution at the interface is so close to the Gaussian distribution that the existence or absence of a local equilibrium state is unable to be determined by numerics in this way.