Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals.

ABSTRACT: Many low-thermal-conductivity (?_L) crystals show intriguing temperature (T) dependence of ?_L: ?_L???T^-1 (crystal-like) at intermediate temperatures whereas weak T-dependence (glass-like) at high temperatures. It has been in debate whether thermal transport can still be described by phonons at the Ioffe-Regel limit. In this work, we propose that most phonons are still well defined for thermal transport, whereas they carry heat via dual channels: normal phonons described by the Boltzmann transport equation theory, and diffuson-like phonons described by the diffusion theory. Three physics-based criteria are incorporated into first-principles calculations to judge mode-by-mode between the two phonon channels. Case studies on La₂Zr₂O₇ and Tl₃VSe₄ show that normal phonons dominate low temperatures while diffuson-like phonons dominate high temperatures. Our present dual-phonon theory enlightens the physics of hierarchical phonon transport as approaching the Ioffe-Regel limit and provides a numerical method that should be practically applicable to many materials with vibrational hierarchy.

SUBMITTER: Luo Y 

PROVIDER: S-EPMC7244571 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature