Related papers: Mode-coupling formulation of heat transport in anh…
Many crystals, such as lanthanum zirconate (La2Zr2O7), exhibit a flat temperature dependence of thermal conductivity at elevated temperatures. This phenomenon has recently been attributed to the inter-band phonon tunneling (or diffuson)…
Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is fundamentally challenging since electrical and thermal conduction…
Heat transport can be modelled with a variety of approaches in real space (using molecular dynamics) or in reciprocal space (using the Boltzmann transport equation). Employing two conceptually different approaches of each type, we study…
Non-equilibrium transport and phonon branch-resolved size effects in single-layer graphene materials are studied under a multi-temperature kinetic model, which is developed for capturing the branch-dependent electron-phonon coupling.…
Ultrawide-bandgap rutile GeO2 is emerging as a promising semiconductor for power electronics, where efficient heat dissipation is essential to suppress self-heating and ensure device reliability. However, the temperature dependence and…
Thermal phonon transport in square- and triangular-lattice Si phononic crystal (PnC) nanostructures with a period of 300 nm was investigated by measuring the thermal conductivity using micrometer-scale time-domain thermoreflectance. The…
We present a formulation of a nonequilibrium Green's function method for thermal current in nanojunction atomic systems with nonlinear interactions. This first-principle approach is applied to the calculation of the thermal conductance in…
We develop a molecular dynamics framework to compute the mode-resolved phonon spectral density from classical correlations of an annihilation-like phonon variable. For harmonic oscillators, classical molecular dynamics exactly reproduces…
Despite the ubiquity of applications of heat transport across nanoscale interfaces, including integrated circuits, thermoelectrics, and nanotheranostics, an accurate description of phonon transport in these systems remains elusive. Here we…
Defects can significantly degrade the thermal conductivity of ThO2, an advanced nuclear fuel material as well as a surrogate for other fluorite-structured materials. We investigate how point defects in ThO2 impact phonon mode-resolved…
In this work we study the energy transport in a one-dimensional system composed of two dissimilar Frenkel-Kontorova lattices connected by a time-modulated coupling and in contact with two heat reservoirs operating at different temperature…
Two-dimensional materials have unusual phonon structures due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional…
We study the heat transport due to phonons in nanomechanical structures using a phase space representation of non-equilibrium Green's functions. This representation accounts for the atomic degrees of freedom making it particularly suited…
Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…
The understanding of extreme near-field heat transport across vacuum nanogaps between polar dielectric materials remains an open question. In this work, we present a molecular dynamic simulation of heat transport across MgO-MgO nanogaps,…
A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…
Topological phonon states in crystalline materials have attracted significant research interests due to their importance for fundamental physical phenomena, yet their implication on phonon thermal transport remains largely unexplored. Here,…
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 transport by phonons in films with thicknesses of less than 10 nm is investigated in a soft system (Lennard-Jones argon) and a stiff system (Tersoff silicon) using two-dimensional lattice dynamics calculations and the Boltzmann…
Insulating quantum magnets lie at the forefront both of fundamental research into quantum matter and of technological exploitation in the increasingly applied field of spintronics. In this context, the magnetic thermal transport is a…