Towards a simplified description of thermoelectric materials: Accuracy of approximate density functional theory for phonon dispersions

We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently accurate phonon frequencies and group velocities to compute reliable thermoelectric properties. To this end, the results are compared to available DFT results and experimental data. To quantify the accuracy for a given band, a descriptor is introduced that summarizes contributions to the lattice conductivity that are available already in the harmonic approximation. We find that the DFTB predictions depend strongly on the employed repulsive pair-potentials, which are an important prerequisite of this method. For carbon-based materials, accurate pair-potentials are identified and lead to errors of the descriptor that are of the same order as differences between different local and semi-local DFT approaches

Localization of elastic waves in heterogeneous media with off-diagonal disorder and long-range correlations

Using the Martin-Siggia-Rose method, we study propagation of acoustic waves in strongly heterogeneous media which are characterized by a broad distribution of the elastic constants. Gaussian-white distributed elastic constants, as well as those with long-range correlations with non-decaying power-law correlation functions, are considered. The study is motivated in part by a recent discovery that the elastic moduli of rock at large length scales may be characterized by long-range power-law correlation functions. Depending on the disorder, the renormalization group (RG) flows exhibit a transition to localized regime in {\it any} dimension. We have numerically checked the RG results using the transfer-matrix method and direct numerical simulations for one- and two-dimensional systems, respectively.Comment: 5 pages, 4 figures, to appear in Phys. Rev. Let

Multiscale modeling of polycrystalline graphene: A comparison of structure and defect energies of realistic samples from phase field crystal models

© 2016 American Physical Society. We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further used to study their mechanical, thermal, or electronic properties. By fitting to quantum-mechanical density functional theory (DFT) calculations, we show that the PFC approach is able to predict realistic formation energies and defect structures of grain boundaries. We provide an in-depth comparison of the formation energies between PFC, DFT, and molecular dynamics (MD) calculations. The DFT and MD calculations are initialized using atomic configurations extracted from PFC ground states. Finally, we use the PFC approach to explicitly construct large realistic polycrystalline samples and characterize their properties using MD relaxation to demonstrate their quality

Inter-layer and intra-layer heat transfer in bilayer/monolayer graphene van der Waals heterostructure

Van der Waals heterostructures have exhibited interesting physical properties. In this paper, heat transfer in hybrid coplanar bilayer/monolayer (BL-ML) graphene, as a model layered van der Waals heterostructure, was studied using non-equilibrium molecular dynamics (MD) simulations. The temperature profile and inter- and intra-layer heat fluxes of the BL-ML graphene indicated that, there is no fully developed thermal equilibrium between layers and the drop in the average temperature profile at the step-like BL-ML interface is not attributable to the effect of Kapitza resistance. By increasing the length of the system up to 1 μm in the studied MD simulations, the thermally non-equilibrium region was reduced to a small area near the step-like interface. All MD results were compared to a continuum model and a good match was observed between the two approaches. Our results provide a useful understanding of heat transfer in nano- and micro-scale layered materials and van der Waals heterostructures.Peer reviewe

What\u27s in a Picture? piece on a spring log drive on the Machias River in the e

What\u27s in a Picture? piece on a spring log drive on the Machias River in the early 1950s

Roughness-dependent wetting behavior of vapor-deposited metallic thin films

We studied the wetting behavior of silver and copper thin films versus their kinetic roughening upon deposition at room temperature on glass substrates. Time-dependent height-height correlation functions were extracted from atomic force microscopy images, and they demonstrated a nonstationary growth front of the film roughness associated with a temporal evolution of the local surface slope. As a result, we tried to correlate the roughness statistical properties such as the root-mean-square (rms) roughness sigma, the correlation length xi, and the local surface slope (rho approximate to sigma/xi) with the wetting behavior of the films' surfaces. The contact angle behavior was also studied by analyzing the variation of the energy of the system with water penetrating into the surface cavities, and the associated Laplace pressure induced by the local surface curvature. Hence, it was demonstrated that the wetting transition from a metastable Cassie-Baxter state to a Wenzel state as well as the penetration of a droplet into the surface crevices occur at the smaller local surface slopes for the higher surface energy material