Articlenpj computational materials2026
Ab-initio heat transport in defect-laden quasi-1D systems from a symmetry-adapted perspective.
Article in npj computational materials, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Nanotubes, with their high aspect ratio and tunable thermal conductivities, are promising nanoscale heat-management components. However, their performance is often constrained by thermal resistance arising from structural defects or interfaces. Here, we examine how structural symmetry influences thermal transport through defect-laden sections. We introduce a framework that integrates representation theory with a mode-resolved Green's function approach, enabling symmetry-resolved analysis of phonon transmission in quasi-1D systems. To capture the intrinsic symmetries of such systems and avoid artifacts, we employ line-group theory, which introduces quantum numbers that partition phonon branches into symmetry-defined subsets for clearer mode classification. Force constants and phonons are obtained using an Allegro-based machine-learning potential with near-ab initio accuracy. Applying this to single- and multi-wall MoS
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