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Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
Hexagonal borocarbonitrides (BCN) are a class of 2D materials, which display excellent catalytic activity for water splitting. Here, we report analysis of thermal stability, phonons and thermal conductivity of BCN monolayers over a wide…
A complex approach phonon quantum discrete model (PQDM) was developed to describe dynamics, kinetics and statistics of phonons in carbon nanostructures with zero-chirality of both zig-zag and armchair geometry. The model allows include into…
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to…
The lattice thermal conductivity ($\kappa$) of two ceramic materials, cerium dioxide (CeO$_2$) and magnesium oxide (MgO), is computed up to 1500 K using first principles and the phonon Boltzmann Transport Equation (PBTE) and compared to…
High entropy ceramics are highly promising as next generation thermal barrier coatings due to their unique disorder structure, which imparts ultra-low thermal conductivity and good high temperature stability. Unlike traditional ceramic…
Understanding anharmonicity is crucial for designing materials with desired lattice thermal conductivity. Designing a material descriptor that effectively captures anharmonicity while being cost-effective remains a significant challenge.…
First principles-based predictions of lattice thermal conductivity (TC) from perturbation theory have achieved significant success. Usually, it only included three-phonon (3ph) scattering processes, only recently four-phonon (4ph)…
The thermal conductivity of boron arsenide (BAs) is believed to be influenced by phonon scattering selection rules due to its special phonon dispersion. Compression of BAs leads to significant changes in phonon dispersion, which allows for…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
The room temperature thermal diffusivity of high T$_c$ materials is dominated by phonons. This allows the scattering of phonons by electrons to be discerned. We argue that the measured strength of this scattering suggests a converse…
Phonon scattering by electrons, or "phonon-electron scattering", has been recognized as a significant scattering channel for phonons in materials with high electron concentration, such as thermoelectrics and nanoelectronics, even at room…
Following the emergence of many novel two-dimensional (2-D) materials beyond graphene, interest has grown in exploring implications for fundamental physics and practical applications, ranging from electronics, photonics, phononics, to…
The role of doping in tailoring thermal transport in semiconductors is critical for efficient thermal management in electronic devices. While the effects of doping have been extensively studied to tune electrical properties, its impact on…
Aluminum scandium nitride alloy (Al1-xScxN) is regarded as a promising material for high-performance acoustic devices used in wireless communication systems. Phonon scattering and heat conduction processes govern the energy dissipation in…
Understanding phonon scattering by topological defects in graphene is of particular interest for thermal management in graphene-based devices. We present a study that quantifies the roles of the different mechanisms governing defect phonon…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
Discovering new materials with ultrahigh thermal conductivity has been a critical research frontier and driven by many important technological applications ranging from thermal management to energy science. Here we have rigorously…
High pressure serves as a path finding tool towards novel structures, including those with very high Tc.The superconductivity in sulfur hydrides with record value (203 K) is caused by the phonon mechanism. However, the picture differs from…