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

TL;DR

This paper investigates thermal boundary conduction in one-dimensional lattices, revealing phenomena like negative temperature jumps and nonlinear responses, using theoretical and molecular dynamics methods to deepen understanding of atomic-scale heat transfer.

Contribution

It provides new insights into interfacial heat transport, including the existence of negative temperature jumps and their persistence across different models and parameters.

Findings

Negative temperature jump observed at the interface.

Heat current proportional to square of coupling strength.

Local velocity distribution close to Gaussian, indicating local equilibrium.

Abstract

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 of 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 exist. Finally, we show that the local velocity distribution at the interface is so close to the Gaussian distribution that the existence/absence of local equilibrium state seems unable to determine by numerics in this way.