5 papers · 1 filter
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…
Lattice Thermal Transport Beyond the Quasiparticle Approximation: Nontrivial Spectral Competition between Three- and Four-Phonon Interactions
Yi Xia
The breakdown of the quasiparticle approximation (QPA) for phonons in strongly anharmonic materials necessitates advanced first-principles frameworks for accurate lattice dynamics…
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…
Origin of Glass-like Thermal Conductivity in Crystalline TlAgTe
Shantanu Semwal, Yi Xia, Chris Wolverton +1
Ordered crystalline compounds exhibiting ultralow and glass-like thermal conductivity are both fundamentally and technologically important, where phonon quasi-particles dominate th…
Accelerating High-Throughput Phonon Calculations via Machine Learning Universal Potentials
Huiju Lee, Vinay I. Hegde, Chris Wolverton +1
Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applic…