Site-projected Thermal Conductivity: Application to defects, interfaces, and homogeneously disordered materials

TL;DR

This paper introduces the Site-projected Thermal Conductivity (SPTC) method, enabling local heat transport analysis in disordered and defected materials, with applications demonstrated on amorphous graphene, silicon, and alloy interfaces.

Contribution

The paper presents a novel SPTC approach that quantitatively estimates atomic-level thermal contributions using Green-Kubo equations, advancing thermal analysis in complex materials.

Findings

Amorphous graphene exhibits percolation behavior in thermal transport.

SPTC effectively characterizes thermal contributions in disordered materials.

The method offers new insights for materials design and optimization.

Abstract

With the rapid advance of high-performance computing and electronic technologies, understanding thermal conductivity in materials has become increasingly important. This study presents a novel method: the Site-projected Thermal Conductivity (SPTC) that quantitatively estimates the local (atomic) contribution to heat transport, leveraging the Green-Kubo thermal transport equations. We demonstrate the effectiveness of this approach on disordered and amorphous graphene, amorphous silicon, and grain boundaries in silicon-germanium alloys. Amorphous graphene reveals a percolation behavior for thermal transport. The results highlight the potential of our method to provide new insights into the thermal behavior of materials, offering a promising avenue for materials design and performance optimization.