Accelerated discovery of crystalline materials with record ultralow lattice thermal conductivity via a universal descriptor.

ABSTRACT: Ultralow glass-like lattice thermal conductivity in crystalline materials is crucial for enhancing energy conversion efficiency in thermoelectrics and thermal insulators. We introduce a universal descriptor for thermal conductivity that relies only on the atomic number in the primitive cell and the sound velocity, enabling fast and scalable materials screening. Coupled with high-throughput workflows and universal machine learning potentials, we identify the candidate materials with ultralow thermal conductivity from over 25, 000 materials. We further validate this approach by experimentally confirming record-low thermal conductivity values of 0.15-0.16 W/m·K from 170 to 400 K in the halide metal CsAg₂I₃. Combining inelastic neutron scattering with first-principles cal

SUBMITTER: Shen X 

PROVIDER: S-EPMC12820391 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature