相关论文: Revisiting thermal transport in CuCl: First-princi…
The amorphous solids can be theoretically modeled by anharmonic disordered lattices. However, most of theoretical studies on thermal conductivity in anharmonic disordered lattices only focus on the potentials of hard-type (HT)…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
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…
Thermal boundary conductance (TBC) at dissimilar interfaces imposes a fundamental limit on electronic device performance, yet predicting and understanding heat transport across realistic, disordered boundaries remains elusive. Here, we…
Understanding the mechanism of interfacial thermal transport is crucial for thermal management of electronics. Recent experiments have shown the strong impact of interfacial roughness on inelastic phonon scattering and interfacial thermal…
We investigated the thermal transport properties of two $\alpha$-RuCl$_3$ crystals with different degrees of stacking disorder to understand the origin of the previously reported oscillatory feature in the field dependence of thermal…
Phonon liquid-like thermal conduction in the solid state enables superionic conductors to serve as efficient thermoelectric device candidates. While liquid-like motion of ions effectively suppresses thermal conductivity (\kappa), their high…
An increasing number of two-dimensional (2D) materials have already been achieved experimentally or predicted theoretically, which have potential applications in nano- and opto-electronics. Various applications for electronic devices are…
Density functional theory based calculations have been performed for solving the phonon Boltzmann transport equation to investigate the thermal transport properties of monolayer (ML) ZnO under in-plane isotropic biaxial tensile strain. The…
Recently, first principle-based prediction of lattice thermal conductivity $\kappa$ from the perturbation theory has achieved significant success. However, it only includes three-phonon scattering due to the assumption that four-phonon and…
Interfacial thermal transport is critical for many thermal-related applications such as heat dissipation in electronics. While the total interfacial thermal conductance (ITC) can be easily measured or calculated, the ITC spectral mapping…
We perform machine learning (ML) simulations and density functional theory (DFT) calculations to search for materials with low lattice thermal conductivity, $\kappa_L$. Several cadmium (Cd) compounds containing elements from the…
Damping of phonon momentum suppresses the lattice thermal conductivity (kl) through low energy acoustic-optical phonon interactions. We studied the thermal transport properties and underlying mechanism of phonon interactions in the large…
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…
Interest in high entropy alloy thermoelectric materials is predicated on achieving ultralow lattice thermal conductivity $\kappa\sub{L}$ through large compositional disorder. However, here we show that for a given mechanism, such as mass…
The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…
Thermal transport has been used to probe the nature of $\alpha$-RuCl$_3$, an important candidate of Kitaev material. Two remarkable observations were made under applied magnetic fields at low temperatures, and have stimulated extensive…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
In this work, we investigate the microscopic mechanisms of anharmonic lattice dynamics and thermal transport in lead-free halide double perovskite Cs2AgBiBr6 from first principles. We combine self-consistent phonon calculations with bubble…
We systematically demonstrate the temperature-dependent thermal transport properties in crystalline Ge$_2$Sb$_2$Te$_5$via first-principles density functional theory-informed linearized Boltzmann transport equation. The investigation,…