3 papers
cond-mat.mtrl-sci2026
Lattice-to-Total Thermal Conductivity Ratio: A Phonon-Glass Electron-Crystal Descriptor for Data-Driven Thermoelectric Design
Yifan Sun, Zhi Li, Tetsuya Imamura +3
Thermoelectrics (TEs) are promising candidates for energy harvesting with performance quantified by figure of merit, . To accelerate the discovery of high- materials, effor…
cond-mat.mtrl-sci2026
Data-Driven Exploration and Insights into Temperature-Dependent Phonons in Inorganic Materials
Huiju Lee, Zhi Li, Jiangang he +1
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite adv…
cond-mat.mtrl-sci2025
High-throughput computational framework for lattice dynamics and thermal transport including high-order anharmonicity: an application to cubic and tetragonal inorganic compounds
Zhi Li, Huiju Lee, Chris Wolverton +1
Accurately predicting lattice thermal conductivity (kL) from first principles remains a challenge in identifying materials with extreme thermal behavior. While modern lattice dynam…