Stefan Bringuier

Phase-controlling phononic crystal

We report on a phononic crystal (PC) consisting of a square array of cylindrical polyvinylchloride inclusions in air that can be used to control the relative phase of two incident acoustic waves with different incident angles. The phase shift between waves propagating through the crystal depends on the angle of incidence of the incoming waves and the PC length. The behavior of the PC is analyzed using the finite-difference-time-domain method. The band structure and equifrequency contours calculated via the plane wave expansion method show that the distinctive phase controlling properties are attributed to noncollinear wave and group velocity vectors in the PC as well as the degree of refraction.

Phase-controlling phononic crystals: realization of acoustic Boolean logic gates.

A phononic crystal (PC) consisting of a square array of cylindrical polyvinylchloride inclusions in air is used to construct a variety of acoustic logic gates. In a certain range of operating frequencies, the PC band structure shows square-like equi-frequency contours centered off the gamma point. This attribute allows for the realization of non-collinear wave and group velocity vectors in the PC wave vector space. This feature can be utilized to control with great precision, the relative phase between propagating acoustic waves in the PC. By altering the incidence angle of the impinging acoustic beams or varying the PC thickness, interferences occur between acoustic wave pairs. It is recognized that information can be encoded with this mechanism (e.g., wave amplitudes/interference patterns) and accordingly to construct a series of logic gates emulating Boolean functions. The NAND, XOR, and NOT gates are demonstrated with finite-difference time-domain simulations of acoustic waves impinging upon the PC.

A molecular dynamics study of the role of molecular water on the structure and mechanics of amorphous geopolymer binders

In this paper, molecular dynamics simulations are used to study the effect of molecular water and composition (Si/Al ratio) on the structure and mechanical properties of fully polymerized amorphous sodium aluminosilicate geopolymer binders. The X-ray pair distribution function for the simulated geopolymer binder phase showed good agreement with the experimentally determined structure in terms of bond lengths of the various atomic pairs. The elastic constants and ultimate tensile strength of the geopolymer binders were calculated as a function of water content and Si/Al ratio; while increasing the Si/Al ratio from one to three led to an increase in the respective values of the elastic stiffness and tensile strength, for a given Si/Al ratio, increasing the water content decreased the stiffness and strength of the binder phase. An atomic-scale analysis showed a direct correlation between water content and diffusion of alkali ions, resulting in the weakening of the AlO4 tetrahedral structure due to the migration of charge balancing alkali ions away from the tetrahedra, ultimately leading to failure. In the presence of water molecules, the diffusion behavior of alkali cations was found to be particularly anomalous, showing dynamic heterogeneity. This paper, for the first time, proves the efficacy of atomistic simulations for understanding the effect of water in geopolymer binders and can thus serve as a useful design tool for optimizing composition of geopolymers with improved mechanical properties.

Phase-control in two-dimensional phononic crystals

A theoretical model is developed to ascertain the necessary band structure and equi-frequency contour (EFC) features of two-dimensional phononic crystals (PCs) for the realization of phase control between propagating acoustic waves. Two different PCs, a square array of cylindrical polyvinylchloride inclusions in air and a triangular array of cylindrical steel inclusions in methanol, offer band structures and EFCs with highly dissimilar features. We demonstrate that PCs with EFCs showing non-collinear wave and group velocity vectors are ideal systems for controlling the phase between propagating acoustic waves. Finite-difference time-domain simulations are employed to validate theoretical models and demonstrate the control of phase between propagating acoustic waves in PC structures.

Multifunctional solid/solid phononic crystal

A two-dimensional, solid/solid phononic crystal (PC) comprised a square array of steel cylinders in epoxy is shown to perform a variety of spectral, wave vector, and phase-space functions. Over a range of operating frequencies, the PC’s elastic band structure shows uniquely shaped equifrequency contours that are only accessible to excitations of longitudinal polarization. Under this condition, the PC is shown to behave as (1) an acoustic wave collimator, (2) a defect-less wave guide, (3) a directional source for elastic waves, (4) an acoustic beam splitter, (5) a phase-control device, and (6) a k-space multiplexer. Wave vector diagrams and finite-difference time-domain simulations are employed to authenticate the above mentioned capabilities.

Interplay between structure and transport properties of molten salt mixtures of ZnCl2–NaCl–KCl: A molecular dynamics study

Molten mixtures of network-forming covalently bonded ZnCl2 and network-modifying ionically bonded NaCl and KCl salts are investigated as high-temperature heat transfer fluids for concentrating solar power plants. Specifically, using molecular dynamics simulations, the interplay between the extent of the network structure, composition, and the transport properties (viscosity, thermal conductivity, and diffusion) of ZnCl2-NaCl-KCl molten salts is characterized. The Stokes-Einstein/Eyring relationship is found to break down in these network-forming liquids at high concentrations of ZnCl2 (>63 mol. %), while the Eyring relationship is seen with increasing KCl concentration. Further, the network modification due to the addition of K ions leads to formation of non-bridging terminal Cl ions, which in turn lead to a positive temperature dependence of thermal conductivity in these melts. This new understanding of transport in these ternary liquids enables the identification of appropriate concentrations of the network formers and network modifiers to design heat transfer fluids with desired transport properties for concentrating solar power plants.

An atomic scale characterization of coupled grain boundary motion in silicon bicrystals

The mechanical response of symmetric tilt grain boundaries (GBs) in silicon bicrystals under shear loading are characterized using molecular dynamics simulations. It is seen that under shear, high-angle GBs namely Σ5 and Σ13 having a rotation axis [0 0 1] demonstrate coupled GB motion, such that the displacement of grains parallel to the GB interface is accompanied by normal GB motion. An atomic-scale characterization revealed that concerted rotations of silicon tetrahedra within the GB are the primary mechanisms leading to the coupled GB motion. Interestingly, so far, this phenomenon has only been examined in detail for metallic systems. A distinguishing feature of the coupled GB motion observed for the silicon symmetric tilt bicrystals as compared to metallic bicrystals is the fact that in the absence of shear, spontaneous coupled motion is not observed at high temperatures.

An atomistic assessment of the impact of flaw orientation on the elastic and failure behavior of single-crystal Si nanometre-thick slabs

Abstract Failure of nanoscale Si thin films was examined using molecular dynamics (MD) simulations that employed the modified embedded atom method (MEAM) interatomic potential. Specifically, nanometre-thick slabs of different crystallographic orientations containing asymmetric, high aspect ratio surface flaws were subjected to uniaxial tensile strains with the strain applied perpendicular to the flaw major axis. The ensuing elastic response and failure behaviour were examined as a function of variation in crystallographic orientation relative to the surface flaw. For certain flaw orientations, crack propagation was accompanied by slip along preferred directions, while in other cases, failure was purely brittle. In addition, a significant dependence of the computed elastic constants and yield stress, on the relative orientation of the surface flaw was observed. This work offers new insights into the role of surface flaws on the mechanical failure of silicon-based, nanoscale, engineered structures.

Experimental and computational investigation of microcrack behavior under combined environments in monocrystalline Si

An investigation of microindenter-induced crack evolution with independent variation of both temperature and relative humidity has been pursued in PV-grade Si wafers. Under static tensile strain conditions, an increase in subcritical crack elongation with increasing atmospheric water content was observed. To provide further insight into the potential physical and chemical conditions at the microcrack tip, micro-Raman measurements were performed. Preliminary results confirm a spatial variation in the frequency of the primary Si vibrational resonance within the cracktip region, associated with local stress state, whose magnitude is influenced by environmental conditions during the period of applied static strain. The experimental effort was paired with molecular dynamics (MD) investigations of microcrack evolution in single-crystal Si to furnish additional insight into mechanical contributions to crack elongation. The MD results demonstrate that crack-tip energetics and associated crack elongation velocity and morphology are intimately related to the crack and applied strain orientations with respect to the principal crystallographic axes. The resulting elastic strain energy release rate and the stress-strain response of the Si under these conditions form the basis for preliminary micro-scale peridynamics (PD) simulations of microcrack development under constant applied strain. These efforts will be integrated with the experimental results to further inform the mechanisms contributing to this important degradation mode in Si-based photovoltaics.

Phononic Crystals With Full Phase-Space Properties: Application to Boolean Logic Gates

Based on a phononic crystal (PC) constituted of a square array of cylindrical Polyvinylchloride inclusions in air, a theoretical model is constructed that details three schemes for controlling the relative phase between propagating acoustic waves in this PC. In exploiting the spectral, wave vector and wave-phase properties of this PC, a series of acoustic based Boolean logic gates are constructed. Finite-difference time-domain simulations are employed to validate theoretical models and demonstrate the NAND, XOR and NOT Boolean logic gates.Copyright