Predicting the Thermal Conductivity Collapse in SWCNT Bundles: The Interplay of Symmetry Breaking and Scattering Revealed by Machine-Learning-Driven Quantum Transport

Feng Tao, Xiaoliang Zhang, Dawei Tang +2

We combine machine learning (ML)-based neuroevolution potentials (NEP) with anharmonic lattice dynamics and the Boltzmann transport equation (ALD-BTE) to achieve a quantitative and…