相关论文: Efficient linear scaling method for computing the …
We apply a new Kubo-Greenwood type formula combined with a generalized Feynman diagram- matic technique to report a first principles calculation of the thermal transport properties of disordered Fe_{1-x}Cr_{x} alloys. The diagrammatic…
In this paper, we review and substantially develop the recently proposed "Microscopic Response Method", which has been devised to compute transport coefficients and especially associated temperature dependence in complex materials. The…
Thermal conductivity is a critical material property in numerous applications, such as those related to thermoelectric devices and heat dissipation. Effectively modulating thermal conductivity has become a great concern in the field of heat…
The value measured in the amorphous structure with the same chemical composition is often considered as a lower bound for the thermal conductivity of any material: the heat carriers are strongly scattered by disorder, and their lifetimes…
We use non-equilibrium molecular dynamics simulations to study the adverse role of defects including isotopic impurities on the thermal conductivity of carbon nanotubes, graphene and graphene nanoribbons. We find that even in structurally…
We present a new method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$) in materials, informed by ${ab\,initio}$ material property simulations. Using the Boltzmann transport equation in a Self-Adjoint Angular Flux…
This paper presents a unified approach to the modeling and computation of the Kubo conductivity of incommensurate bilayer heterostructures at finite temperature. Firstly, we derive an expression for the large-body limit of Kubo-Greenwood…
Knowledge of the mean free path distribution of heat-carrying phonons is key to understanding phonon-mediated thermal transport. We demonstrate that thermal conductivity measurements of thin membranes spanning a wide thickness range can be…
We find that introducing segmented isotopic disorder patterns may considerably reduce the thermal conductivity of pristine carbon nanotubes below the uncorrelated disorder value. This is a result of the interplay between different length…
We present a phenomenological force-constant model developed for the description of lattice dynamics of sp2 hybridized carbon networks. Within this model approach, we introduce a new set of parameters to calculate the phonon dispersion of…
The linear conductivity tensor for generic homogeneous, microscopic quantum models was formulated as a noncommutative Kubo formula in Refs. \cite{BELLISSARD:1994xj,Schulz-Baldes:1998vm,Schulz-Baldes:1998oq}. This formula was derived…
The evaluation of transport coefficients in extended systems, such as thermal conductivity or shear viscosity, is known to require impractically long simulations, thus calling for a paradigm shift that would allow to deploy state-of-the-art…
This paper studies thermal transport in nanoporous silicon with a significant specific surface area. First, the equilibrium molecular dynamics approach was used to obtain the dependence of thermal conductivity on a specific surface area.…
The electronic and optical conductivities for anisotropic tilted Dirac semimetals are calculated using the Kubo formula. As in graphene, it is shown that the minimal conductivity is sensitive to the order in which the temperature, frequency…
It has been proposed for a long time now that the reduction of the thermal conductivity by reducing the phonon mean free path is one of the best way to improve the current performance of thermoelectrics. By measuring the thermal conductance…
The Boltzmann transport equation is one of the most relevant framework to study the heat transport at the nanoscale, beyond the diffusive regime and up to the micrometer-scale. In the general case of three-dimensional devices, the particle…
The thermal properties of graphitic ribbon are investigated based on Brenner's empirical potential. The reliability and usefulness of the empirical potential to address the thermal properties of covalent-bonded carbon nanostructures are…
The standard equilibrium Green-Kubo and nonequilibrium molecular dynamics (MD) methods for computing thermal transport coefficients in solids typically require relatively long simulation times and large system sizes. To this end, we revisit…
In crystalline materials, low lattice thermal conductivity is often associated with strong anharmonicity, which can cause significant deviations from the expected Lorentzian lineshape of phonon spectral functions. These deviations,…
Using the atomistic nonequilibrium Green's function, we find that thermal conductance of carbon nanotubes with presence of topological lattice imperfects is remarkably reduced, due to the strong Rayleigh scattering of high-frequency…