Lattice dynamics of disordered phases of silicon and spatially resolved computations of thermal conductivity

Abstract: The lattice dynamics of disordered systems (amorphous solids, polymers and glasses) are often distinct from crystalline analogues. Examples include the "two-level systems" and the Boson peak. Here, we show that even the venerable material amorphous silicon offers new wrinkles: (1) realistic networks studied with DFT-quality interatomic potentials show the existence of harmonic modes exhibiting anomalously large root-mean-square variation in atomic positions, and (2) these dynamics determine the processes of heat transport. We correlate the atomic dynamics with transport using the site-projected thermal conductivity [C. Ugwumadu et. al Phys. Status Solidi B 263, e202500316 (2026)], and conjecture that these observations are relevant to other disordered systems.