Related papers: Atomic-scale tunable phonon transport at tailored …
Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…
A dramatic difference between the vertical thermal conductance response of homogeneous and heterogeneous graphene/h-BN interfaces to external mechanical perturbations, is predicted. Homogeneous graphene and h-BN interfaces exhibit strong…
Thermal transport in nanoribbon based nanostructures is critical to advancing its applications. Wave effects of phonons can give rise to controllability of heat conduction in nanostructures beyond that by particle scattering. In this paper,…
Thermal conductivity, a fundamental parameter characterizing thermal transport in solids, is typically determined by electron and phonon transport. Although other transport properties including electrical conductivity and thermoelectric…
Due to the rapid development of micro- and nano-manufacturing and electronic devices, heat transfer at the transition regime between radiation and conduction becomes increasingly important. Recent work has demonstrated the importance of…
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…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
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…
Understanding heat transport in organic semiconductors is of fundamental and practical relevance. Therefore, we study the lattice thermal conductivities of a series of (oligo)acenes, where an increasing number of rings per molecule leads to…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and…
We study thermal transport through Pt nanowires that bridge planar contacts as a function of wire length and vibrational frequency of the contacts. When phonons in the contacts have lower average frequencies than those in the wires thermal…
Thermal transport properties of amorphous materials at low temperatures are governed by the interaction between phonons and localized excitations referred to as tunneling two level systems (TLS). The temperature variation of the thermal…
Low thermal conductivity is favorable for preserving the temperature gradient between the two ends of a thermoelectric material in order to ensure continuous electron current generation. In high-performance thermoelectric materials, there…
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…
While phonon topology in crystalline solids has been extensively studied, its influence on thermal transport-especially in nanostructures-remains elusive. Here, by combining first-principles-based machine learning potentials with the phonon…
Although extensive experimental and theoretical works have been conducted to understand the ballistic and diffusive phonon transport in nanomaterials recently, direct observation of temperature and thermal nonequilibrium of different phonon…
The topological effect on thermal conductivity is investigated through the comparison among graphene nanoribbons, carbon nanotubes and the Mobius-like graphene strips (MGS), by molecular dynamics simulation. It is found that the thermal…
Boundary scattering in hierarchically disordered nanomaterials is an effective way to reduce the thermal conductivity of thermoelectric materials and increase their performance. In this work we investigate thermal transport in silicon based…
Phonon surface scattering has been at the core of heat transport engineering in nanoscale structures and devices. Herein, we demonstrate that this phonon pathway can be the sole mechanism only below a characteristic, size-dependent…
The occurrence of thermal transport phenomena is widespread, exerting a pivotal influence on the functionality of diverse electronic and thermo-electric energy-conversion devices. The traditional first-principles theory governing the…