Browsing by Subject "cond-mat.mtrl-sci"
Now showing 1 - 6 of 6
Results Per Page
Sort Options
Item Open Access A local view on the role of friction and shape(EPJ Web of Conferences, 2017) Schröter, MatthiasLeibniz said "Naturam cognosci per analogiam": nature is understood by making analogies. This statement describes a seminal epistemological principle. But one has to be aware of its limitations: quantum mechanics for example at some point had to push Bohr's model of the atom aside to make progress. This article claims that the physics of granular packings has to move beyond the analogy of frictionless spheres, towards local models of contact formation.Item Open Access Asymmetry in crystal facet dynamics of homoepitaxy by a continuum model(2017-04-23) Liu, JG; Lu, J; Margetis, D; Marzuola, JLIn the absence of external material deposition, crystal surfaces usually relax to become flat by decreasing their free energy. We study an asymmetry in the relaxation of macroscopic plateaus, facets, of a periodic surface corrugation in 1+1 dimensions via a continuum model below the roughening transition temperature. The model invokes a highly degenerate parabolic partial differential equation (PDE) for surface diffusion, which is related to the weighted-$H^{-1}$ (nonlinear) gradient flow of a convex, singular surface free energy in homoepitaxy. The PDE is motivated both by an atomistic broken-bond model and a mesoscale model for steps. By constructing an explicit solution to the PDE, we demonstrate the lack of symmetry in the evolution of top and bottom facets in periodic surface profiles. Our explicit, analytical solution is compared to numerical simulations of the PDE via a regularized surface free energy.Item Open Access Electronic Instability and Anharmonicity in SnSeHong, Jiawang; Delaire, OlivierThe binary compound SnSe exhibits record high thermoelectric performance, largely because of its very low thermal conductivity. The origin of the strong phonon anharmonicity leading to the low thermal conductivity of SnSe is investigated through first-principles calculations of the electronic structure and phonons. It is shown that a Jahn-Teller instability of the electronic structure is responsible for the high-temperature lattice distortion between the Cmcm and Pnma phases. The coupling of phonon modes and the phase transition mechanism are elucidated, emphasizing the connection with hybrid improper ferroelectrics. This coupled instability of electronic orbitals and lattice dynamics is the origin of the strong anharmonicity causing the ultralow thermal conductivity in SnSe. Exploiting such bonding instabilities to generate strong anharmonicity may provide a new rational to design efficient thermoelectric materials.Item Open Access ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers(2017-07-01) Yu, VWZ; Corsetti, F; García, A; Huhn, WP; Jacquelin, M; Jia, W; Lange, B; Lin, L; Lu, J; Mi, W; Seifitokaldani, A; Vázquez-Mayagoitia, Á; Yang, C; Yang, H; Blum, VSolving the electronic structure from a generalized or standard eigenproblem is often the bottleneck in large scale calculations based on Kohn-Sham density-functional theory. This problem must be addressed by essentially all current electronic structure codes, based on similar matrix expressions, and by high-performance computation. We here present a unified software interface, ELSI, to access different strategies that address the Kohn-Sham eigenvalue problem. Currently supported algorithms include the dense generalized eigensolver library ELPA, the orbital minimization method implemented in libOMM, and the pole expansion and selected inversion (PEXSI) approach with lower computational complexity for semilocal density functionals. The ELSI interface aims to simplify the implementation and optimal use of the different strategies, by offering (a) a unified software framework designed for the electronic structure solvers in Kohn-Sham density-functional theory; (b) reasonable default parameters for a chosen solver; (c) automatic conversion between input and internal working matrix formats, and in the future (d) recommendation of the optimal solver depending on the specific problem. Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800 basis functions) on distributed memory supercomputing architectures.Item Open Access Gardner Phenomenology in Minimally Polydisperse Crystalline SystemsCharbonneau, Patrick; Corwin, Eric I; Fu, Lin; Tsekenis, Georgios; van der Naald, MichaelWe study the structure and dynamics of crystals of minimally polydisperse hard spheres at high pressures. Structurally, they exhibit a power-law scaling in their probability distribution of weak forces and small interparticle gaps as well as a flat density of vibrational states. Dynamically, they display anomalous aging beyond a characteristic pressure. Although essentially crystalline, these solids thus display features reminiscent of the Gardner phase observed in certain amorphous solids. Because preparing these materials is fast and facile, they are ideal for testing a theory of amorphous materials. They are also amenable to experimental realizations in commercially-available particulate systems.Item Open Access Ultra-broadband microwave metamaterial absorber(Applied Physics Letters, 2012-03-05) Ding, Fei; Cui, Yanxia; Ge, Xiaochen; Jin, Yi; He, SailingA microwave ultra-broadband polarization-independent metamaterial absorber is demonstrated. It is composed of a periodic array of metal-dielectric multilayered quadrangular frustum pyramids. These pyramids possess resonant absorption modes at multi-frequencies, of which the overlapping leads to the total absorption of the incident wave over an ultra-wide spectral band. The experimental absorption at normal incidence is above 90% in the frequency range of 7.8-14.7GHz, and the absorption is kept large when the incident angle is smaller than 60 degrees. The experimental results agree well with the numerical simulation.