相关论文: Understanding Divergent Thermal Conductivity in Si…
In this letter we derive a new method for direct calculation of the modal contributions to thermal conductivity, which is termed Green-Kubo modal analysis (GKMA). The GKMA method combines the lattice dynamics formalism with the Green-Kubo…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
We study thermal transport in a chain of coupled atoms, which can vibrate in longitudinal as well as transverse directions. The particles interact through anharmonic potentials upto cubic order. The problem is treated quantum mechanically.…
Using the linearized Boltzmann transport equation and perturbation theory, we analyze the reduction in the intrinsic thermal conductivity of few-layer graphene sheets accounting for all possible three-phonon scattering events. Even with…
We study heat conduction in a one-dimensional chain of particles with longitudinal as well as transverse motions. The particles are connected by two-dimensional harmonic springs together with bending angle interactions. Using equilibrium…
Tailoring the thermal conductivity of polymers is central to enlarge their applications in the thermal management of flexible integrated circuits. Progress has been made over the past decade by fabricating materials with various…
The low-temperature thermal conductivity in polycrystalline graphene is theoretically studied. The contributions from three branches of acoustic phonons are calculated by taking into account scattering on sample borders, point defects and…
The phonon thermal transport properties of eight ternary intermetallic semiconductors are investigated by accounting for higher-order four-phonon scattering, phonon renormalization, and multi-channel thermal transport. The commonly used…
Thermal conductivity is an important property for almost all applications involving heat transfer, ranging from energy and microelectronics to food processing and textiles. The theory and modeling of crystalline materials is in some sense a…
Understanding and quantifying the fundamental physical property of coherence of thermal excitations is a long-standing and general problem in physics. The conventional theory, i.e. the phonon gas model, fails to describe coherence and its…
The temperature-dependent phonons are a generalization of interatomic force constants varying in T, which as found widespread use in computing the thermal transport of materials. A formal justification for using this combination to access…
Using harmonic and anharmonic force constants extracted from density-functional calculations within a supercell, we have developed a relatively simple but general method to compute thermodynamic and thermal properties of any crystal. First,…
We perform molecular dynamics (MD) simulations with phonon spectral analysis aiming at understanding the two dimensional (2D) thermal transport in suspended and supported graphene. Within the framework of equilibrium MD simulations, we…
Type-I clathrate solids have attracted significant interest due to their ultralow thermal conductivities and subsequent promise for thermoelectric applications, yet the mechanisms underlying these properties are not well understood. Here,…
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…
Motivated by recent experiments, we present here a systematic ab-initio study of the length dependence of the thermal conductance of single-molecule junctions. We make use of a combination of density functional theory with non-equilibrium…
Measurements of the thermal conductance of single-molecule junctions have recently been reported for the first time. It is presently unclear, how much the heat transport can be controlled through molecule-internal effects. The search for…
We analyse the thermal properties of a harmonic chain with weak correlated disorder. With the use of a perturbative approach we derive analytical expressions for the time-evolution of the chain temperature and of the heat flow when both…
We report an anomalous temperature-induced transition in thermal conductivity in germanene monolayer around a critical temperature $T_c = 350 \, \text{K}$. Equilibrium molecular dynamics simulations reveal a transition from $\kappa \sim…
Understanding the impact of lattice imperfections on nanoscale thermal transport is crucial for diverse applications ranging from thermal management to energy conversion. Grain boundaries (GBs) are ubiquitous defects in polycrystalline…