Recent Advances in Machine Learning‐Assisted Multiscale Design of Energy Materials
B Mortazavi - Advanced Energy Materials, 2024 - Wiley Online Library
This review highlights recent advances in machine learning (ML)‐assisted design of energy
materials. Initially, ML algorithms were successfully applied to screen materials databases …
materials. Initially, ML algorithms were successfully applied to screen materials databases …
Overdamped Phonon Diffusion and Nontrivial Electronic Structure Leading to a High Thermoelectric Figure of Merit in KCu5Se3
F Li, X Liu, N Ma, YC Yang, JP Yin… - Journal of the …, 2023 - ACS Publications
Thermoelectric copper selenides are highly attractive owing to not only their constituent
nontoxic, abundant elements but also their ultralow liquid-like lattice thermal conductivity …
nontoxic, abundant elements but also their ultralow liquid-like lattice thermal conductivity …
Thermal conductivity of glasses: First-principles theory and applications
Predicting the thermal conductivity of glasses from first principles has hitherto been a very
complex problem. The established Allen-Feldman and Green-Kubo approaches employ …
complex problem. The established Allen-Feldman and Green-Kubo approaches employ …
Origin of Intrinsically Low Lattice Thermal Conductivity in Solids
Y Wu, A Huang, L Ji, J Ji, Y Ding… - The Journal of Physical …, 2024 - ACS Publications
Reducing lattice thermal conductivity through external modulation techniques such as defect
engineering may potentially interfere with electronic transport. Materials with intrinsically low …
engineering may potentially interfere with electronic transport. Materials with intrinsically low …
Unravelling ultralow thermal conductivity in perovskite Cs2AgBiBr6: dominant wave-like phonon tunnelling and strong anharmonicity
Understanding the lattice dynamics and heat transport physics in the lead-free halide double
perovskites remains an outstanding challenge due to their lattice dynamical instability and …
perovskites remains an outstanding challenge due to their lattice dynamical instability and …
Unlocking phonon properties of a large and diverse set of cubic crystals by indirect bottom-up machine learning approach
Although first principles based anharmonic lattice dynamics is one of the most common
methods to obtain phonon properties, such method is impractical for high-throughput search …
methods to obtain phonon properties, such method is impractical for high-throughput search …
Glass-like Transport Dominates Ultralow Lattice Thermal Conductivity in Modular Crystalline Bi4O4SeCl2
Crystalline Bi4O4SeCl2 exhibits record-low 0.1 W/mK lattice thermal conductivity (κ L), but
the underlying transport mechanism is not yet understood. Using a theoretical framework …
the underlying transport mechanism is not yet understood. Using a theoretical framework …
Reduced anharmonic phonon scattering cross-section slows the decrease of thermal conductivity with temperature
Without anharmonic phonon scattering, crystals could have infinite or “super” intrinsic bulk
thermal conductivity. Anharmonic phonon scattering rates usually increase with temperature …
thermal conductivity. Anharmonic phonon scattering rates usually increase with temperature …
Many-body Green's function approach to lattice thermal transport
Recent progress in understanding thermal transport in complex crystals has highlighted the
prominent role of heat conduction mediated by interband tunneling processes, which …
prominent role of heat conduction mediated by interband tunneling processes, which …
A unified understanding of minimum lattice thermal conductivity
We propose a first-principles model of minimum lattice thermal conductivity (κ L min) based
on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this …
on a unified theoretical treatment of thermal transport in crystals and glasses. We apply this …