Related papers: Nonequilibrium phonon mean free paths in anharmoni…
We study the effect of non-Markovian reservoirs on the heat conduction properties of short to intermediate size molecular chains. Using classical molecular dynamics simulations, we show that the distance dependence of the heat current is…
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.…
We investigate the anharmonic phonon scattering across a weakly interacting interface by developing a quantum mechanics-based theory. We find that the contribution from anharmonic three-phonon scatterings to interfacial thermal conductance…
The relaxation of a spatially sinusoidal temperature perturbation in a dielectric crystal at a temperature comparable to or higher than the Debye temperature is investigated theoretically. We assume that most phonons contributing to the…
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…
We study heat conduction mediated by longitudinal phonons in one dimensional disordered harmonic chains. Using scaling properties of the phonon density of states and localization in disordered systems, we find non-trivial scaling of the…
We develop a computational framework, based on the Boltzmann transport equation, with the ability to compute the thermal transport in nanostructured materials of any geometry using as the only input the bulk thermal conductivity…
We present here a theoretical method to determine the phononic contribution to the thermal conductance of nanoscale systems in the phase-coherent regime. Our approach makes use of classical molecular dynamics (MD) simulations to calculate…
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…
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,…
A recently developed enhanced Fourier law is applied to the problem of extracting thermal properties of materials from frequency-domain thermoreflectance (FDTR) experiments. The heat transfer model comprises contributions from two phonon…
As one simple metamaterial, nanopatterns are often fabricated across a thin film so that the thermal transport can be manipulated. The etched sidewalls for these nanostructures are usually rough due to surface defects introduced during the…
A connection is proposed between the anomalous thermal transport properties of amorphous solids and the low-frequency behavior of the Eliashberg function. By means of a model calculation we show that the size and frequency dependence of the…
We investigate the effect of strain and isotopic disorder on thermal transport in suspended graphene by equilibrium molecular dynamics simulations. We show that the thermal conductivity of unstrained graphene, calculated from the…
We introduce and model a three-dimensional (3D) atomic-scale phononic metamaterial producing two-path phonon interference antiresonances to control the heat flux spectrum. We show that a crystal plane partially embedded with defect-atom…
Applying the path integral formalism we study the equilibrium thermodynamics of the phonon field both in the Holstein and in the Su-Schrieffer-Heeger models. The anharmonic cumulant series, dependent on the peculiar source currents of the…
A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at…
Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…
The coherent quantum effect becomes increasingly important in the heat dissipation bottleneck of semiconductor nanoelectronics with the characteristic size shrinking down to few nano-meters scale nowadays. However, the quantum mechanical…
Graphene exhibits extraordinary electronic and mechanical properties, and extremely high thermal conductivity. Being a very stable atomically thick membrane that can be suspended between two leads, graphene provides a perfect test platform…