AFLOW-QHA3P: Robust and automated method to compute thermodynamic properties of solids

Accelerating the calculations of finite-temperature thermodynamic properties is a major challenge for rational materials design. Reliable methods can be quite expensive, limiting their applicability in autonomous high-throughput workflows. Here, the three-phonon quasiharmonic approximation (QHA) method is introduced, requiring only three phonon calculations to obtain a thorough characterization of the material. Leveraging a Taylor expansion of the phonon frequencies around the equilibrium volume, the method efficiently resolves the volumetric thermal expansion coefficient, specific heat at constant pressure, the enthalpy, and bulk modulus. Results from the standard QHA and experiments corroborate the procedure, and additional comparisons are made with the recently developed self-consistent QHA. The three approaches—three-phonon, standard, and self-consistent QHAs—are all included within the open-source ab initio framework aflow, allowing the automated determination of properties with various implementations within the same framework

Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes

We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing thousands of atoms while maintaining full first-principles accuracy. We have applied this approach to study covalent functionalizations in metallic single-walled carbon nanotubes. We find that the band structure around the Fermi energy is much less dependent on the chemical nature of the ligands than on the $sp^3$ functionalization pattern disrupting the conjugation network. Common aryl functionalizations are more stable when paired with saturating hydrogens; even when paired, they still act as strong scattering centers that degrade the ballistic conductance of the nanotubes already at low degrees of coverage.Comment: To be published in Phys. Rev. Let

Dynamic Conductance of Carbon Nanotubes

The dynamic conductance of carbon nanotubes was investigated using the nonequilibrium Green's function formalism within the context of a tight-binding model. Specifically, we have studied the ac response of tubes of different helicities, both with and without defects, and an electronic heterojunction. Because of the induced displacement currents, the dynamic conductance of the nanotubes differs significantly from the dc conductance displaying both capacitive and inductive responses. The important role of photon-assisted transport through nanotubes is revealed and its implications for experiments discussed.published_or_final_versio

The inter-scale behaviour of two natural scaly clays

This paper describes the results of an experimental investigation of the inter-scale behaviour of two natural scaly clays. These have been tested by means of a custom-made inter-particle loading apparatus, which has enabled their mechanical response to be studied in both compression and shearing. The main features of the micromechanical behaviour of these clays have been compared, focusing on the influence of their composition, and the results are compared with those obtained testing the same materials using other devices (triaxial and ring shear apparatus). The results have shown that, contrary to expectations, the surfaces of the scales are not residual shear surfaces and the inter-scale angle of shearing resistance is actually closer to critical state or post-peak angles measured in conventional tests

Effective Edge-Fault-Tolerant Single-Source Spanners via Best (or Good) Swap Edges

Computing \emph{all best swap edges} (ABSE) of a spanning tree $T$ of a given $n$-vertex and $m$-edge undirected and weighted graph $G$ means to select, for each edge $e$ of $T$, a corresponding non-tree edge $f$, in such a way that the tree obtained by replacing $e$ with $f$ enjoys some optimality criterion (which is naturally defined according to some objective function originally addressed by $T$). Solving efficiently an ABSE problem is by now a classic algorithmic issue, since it conveys a very successful way of coping with a (transient) \emph{edge failure} in tree-based communication networks: just replace the failing edge with its respective swap edge, so as that the connectivity is promptly reestablished by minimizing the rerouting and set-up costs. In this paper, we solve the ABSE problem for the case in which $T$ is a \emph{single-source shortest-path tree} of $G$, and our two selected swap criteria aim to minimize either the \emph{maximum} or the \emph{average stretch} in the swap tree of all the paths emanating from the source. Having these criteria in mind, the obtained structures can then be reviewed as \emph{edge-fault-tolerant single-source spanners}. For them, we propose two efficient algorithms running in $O(m n +n^2 \log n)$ and $O(m n \log \alpha(m,n))$ time, respectively, and we show that the guaranteed (either maximum or average, respectively) stretch factor is equal to 3, and this is tight. Moreover, for the maximum stretch, we also propose an almost linear $O(m \log \alpha(m,n))$ time algorithm computing a set of \emph{good} swap edges, each of which will guarantee a relative approximation factor on the maximum stretch of $3/2$ (tight) as opposed to that provided by the corresponding BSE. Surprisingly, no previous results were known for these two very natural swap problems.Comment: 15 pages, 4 figures, SIROCCO 201