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Interfacial thermal transport in extended atomic heterojunctions: Ballistic thermal conductance and correlated disorder

I. F. Herrera-González*

  • Área de Ciencias, UPAEP University, 21 Sur 1103, Barrio de Santiago, Puebla, Puebla 72410, México

  • *Contact author: ivanfernando.herrera@upaep.mx
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Phys. Rev. E 114, 044101 – Published 1 October, 2026

DOI: https://doi.org/10.1103/6z35-4kph

Abstract

We investigate heat transport through a central harmonic chain coupled at its ends to two identical harmonic leads, which serve as heat reservoirs, within the nonequilibrium Green's function formalism. The central chain and the leads are characterized by different masses and spring constants, while the interfacial coupling τ is treated as an independent parameter. For a homogeneous central chain, we derive an integral expression for the thermal conductance G, which explicitly reveals its size-independent behavior in the thermodynamic limit. In this limit, the integral can be evaluated analytically in several cases: the classical limit with strong interfacial coupling, the classical limit with τ equal to the bond strength in the leads, and the weak interfacial coupling regime. Numerical simulations demonstrate that the theory developed for the thermodynamic limit remains accurate even for finite chains with as few as 100 atoms. The approach is further extended to estimate the size dependence of G in chains with correlated mass disorder and weak, correlated bond disorder. These results show that the system-size scaling behavior of G is insensitive to mass-spring correlations, impedance mismatch between the central chain and the leads, and interfacial coupling.

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Phys. Rev. E 114, 044101– Published 1 October, 2026
  • Received 18 April 2026
  • Revised 28 July 2026
  • Accepted 4 September 2026
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