Melting of embedded anisotropic particles: PbIn inclusions in Al

Small particles embedded in the solid state can assume facetted shapes that indicate the anisotropy in interfacial free energy between the particle and the embedding phase. Previous in situ transmission electron microscopy (TEM) of Al–In has shown that such facetted nanoparticles with cubic symmetry embedded in a solid can produce a series of complex melt configurations. To determine the dependence of melt configuration on solid–solid facet energies, this work numerically calculates the equilibrium melt trajectory for a family of cuboctahedral particles parameterized by the ratio of matrix–particle interfacial free energies for orientations taken with respect to the crystal axes of the matrix, ??=?γ₁₀₀/γ₁₁₁. The calculations assume that equilibrium occurs with the minimization of the total interfacial free energy to determine the stable internal melt configuration for a fixed volume of melt confined within a member of the cuboctahedral family. At particular melt volume fractions, abrupt transitions in shape occur when a stable configuration reaches a touching or necking instability. In situ TEM of a dilute Al alloy containing embedded nanosized PbIn inclusions that gradually melt as the temperature is increased from 230 to 260°C is consistent with the results calculated for ??=?1.245.     

Nonlinear elasticity of composite materials Landau coefficients in dispersions of spherical and cylindrical inclusions

We investigate the elastic properties of model composites, consisting in a dispersion of nonlinear (spherical or cylindrical) inhomogeneities into a linear solid matrix. Both phases are considered isotropic. Under the simplifying hypotheses of small deformation for the material body and of small volume fraction of the embedded phase, we develop a homogenization procedure based on the Eshelby theory, aimed at describing nonlinear features. We obtain the bulk and shear moduli and Landau coefficients of the overall material in terms of the elastic behavior of the constituents and of their volume fractions. The mixing laws for the nonlinear properties describe a complex scenario where possible strong amplifications of the nonlinearities may arise in some given conditions.     

Free energy studies of freezing in slit pores: an order-parameter approach using Monte Carlo simulation

We report a molecular simulation study of freezing transitions for simple fluids in narrow slit pores. A major stumbling block in previous studies of freezing in pores has been the lack of any method for calculating the free energy difference between the confined solid and liquid phases. Conventional thermodynamic integration methods often fail for confined systems, due to the difficulty in choosing a suitable path of integration. We use a different approach that involves calculating the Landau free energy as a function of a suitable order parameter, using the grand canonical Monte Carlo simulation method. The grand free energy for each phase can then be obtained by one-dimensional integration of the Landau free energy over the order parameter. These calculations are carried out for two types of wall—fluid interaction, a hard wall and a strongly attractive wall modelled on carbon. The grand free energy results for both cases clearly indicate a first order fluid to solid transition. In the case of the attractive carbon wall, there are three phases. Phase A corresponds to all layers having a liquid-like structure; phase B corresponds to the contact layers (the layers adjacent to the two pore walls) being frozen and the rest of the layers being fluid-like; phase C corresponds to all the layers being frozen. Our results for the angular structure function in the individual molecular layers show strong evidence of a transition from a two-dimensional liquid phase to a hexatic phase. This is followed by a transition from the hexatic to a crystal phase.     

Confined dynamics, forms and transitions in colloidal systems: from clay to DNA

Colloidal suspensions are a classic example of confining systems developing large specific surfaces, presenting a rich variety of shapes and exhibiting complex organization on a length scale ranging from 1 nm to several micrometers. Two distinct confined dynamics are generally considered in such systems: (1) the embedded fluid dynamics entrapped in the pore network with two main contributions, surface interaction and long-range connectivity, and (2) the dynamics of the host matrix, associated with a time evolution of the interfacial geometry. This last contribution is particularly important during dynamic and structural transitions of colloidal suspensions such as jamming, glass transition, phase separations and flocculation. It is generally believed that the characteristic time scale needed to describe colloidal movement and interfacial geometrical reorganization is much slower than the dynamics of the embedded fluid (except in the trivial situation where the fluid molecule is irreversibly adsorbed to a colloidal surface). Thus, few connections are made between these two distinct dynamics. In this presentation, we show how the slow and confined water dynamics at proximity of a colloidal surface provides an original way to probe colloidal shape and colloidal orientation dynamics. Two topics are presented. First of all, water field-cycling NMR relaxometry is used to probe the glass transition and the strong rotational slowing down of a colloidal system made of plate-like particles, a synthetic clay (laponite). Second, we analyze the case of long colloidal thin rods (either mineral or biologic such as DNA cylinders) dispersed in very diluted suspensions. At large distance and/or long time, these particles appear as a portion of a line. We discuss how the embedded fluid dynamics can be sensitive to this morphological crossover and may provide information about the particle shape. Some comparisons with recent experiments are presented.     

Entropy of self-gravitating radiation

We examine the entropy of self-gravitating radiation confined to a spherical box of radiusR in the context of general relativity. We expect that configurations (i.e., initial data) which extremize total entropy will be spherically symmetric, time symmetric distributions of radiation in local thermodynamic equilibrium. Assuming this is the case, we prove that extrema ofS coincide precisely with static equilibrium configurations of the radiation fluid. Furthermore, dynamically stable equilibrium configurations are shown to coincide with local maxima ofS. The equilibrium configurations and their entropies are calculated and their properties are discussed. However, it is shown that entropies higher than these local extrema can be achieved and, indeed, arbitrarily high entropies can be attained by configurations inside of or outside but arbitrarily near their own Schwarzschild radius. However, if we limit consideration to configurations which are outside their own Schwarzschild radius by at least one radiation wavelength, then the entropy is bounded and we find S_max MR, whereM is the total mass. This supports the validity for self-gravitating systems of the Bekenstein upper limit on the entropy to energy ratio of material bodies.     

Linear dynamics of dilute hard-sphere suspensions

We study the linear dynamics of a dilute dispersion of solid spherical particles in an incompressible viscous fluid. We start from a rest situation, in which the spheres are assumed to be distributed at random. The rest situation is perturbed linearly by small oscillatory applied forces and torques acting on the solute particles, and by an oscillatory force density acting on the fluid. By averaging over an ensemble of rest configurations we obtain linear average equations of motion for the two-phase system with well-defined transport coefficients. We evaluate the transport coefficients as a function of wavenumber and frequency to first order in the volume fraction.     

Phonon-mediated coupling of InGaAs/GaAs quantum-dot excitons to photonic crystal cavities

We demonstrate that the emission characteristics of site-controlled InGaAs/GaAs single quantum dots embedded in photonic crystal slab cavities correspond to single confined excitons coupled to cavity modes, unlike previous reports of similar systems based on self-assembled quantum dots. By using polarization-resolved photoluminescence spectroscopy at different temperatures and a theoretical model, we show that the exciton-cavity interaction range is limited to the phonon sidebands. Photon-correlation and pump-power dependence experiments under nonresonant excitation conditions further establish that the cavity is fed only by a single exciton.     

Grain Boundary Phase Transitions and their Influence on Properties of Polycrystals

Grain boundary (GB) phase transitions can change drastically the properties of polycrystals. The GB wetting phase transition can occur in the two-phase area of the bulk phase diagram where the liquid (L) and solid (S) phases are in equlibrium. Above the temperature of the GB wetting phase transition a GB cannot exist in equlibrium contact with the liquid phase. The experimental data on GB wetting phase transitions in numerous systems are analysed. The GB wetting tie-line can continue in the one-phase area of the bulk phase diagram as a GB solidus line. This line represents the GB premelting or prewetting phase transitions. The GB properties change drastically when GB solidus line is crossed by a change in the temperature or concentration. The experimental data on GB segregation, energy, mobility and diffusivity obtained in various systems both in polycrystals and bicrystals are analysed. In case if two solid phases are in equilibrium, the GB “solid state wetting” can occur. In this case the layer of the solid phase 2 has to substitute GBs in the solid phase 1. Such GB phase transition occurs if the energy of two interphase boundaries is lower than the GB energy in the phase 1.     

The strange attraction phenomenon induced by phonon-mediated off-resonant coupling in a biexciton-cavity system

In this work, we demonstrate that the phonon-mediated off-resonant coupling is the appropriated mechanism that accounts for the phenomenon of cavity-to-exciton spectral shifting experimentally observed for two quantum dots embedded in a photonic crystal cavity. For that aim, we compare theoretical calculations of the emission spectrum as well as the spectral peak positions with available experimental data in the literature. Our findings within the Lindblad master equation approach are in good qualitative agreement with these experimental results, and they provide unequivocal evidence that the cavity mode suffers a blueshift toward the exciton resonances. We also demonstrate that the pure dephasing mechanism merely fails for describing the experimental observations.     

Discrete vs. continuum-scale simulation of radiative transfer in semitransparent two-phase media

The mathematical formulation of the continuum approach to radiative transfer modeling in two-phase semi-transparent media is numerically validated by comparing radiative fluxes computed by (i) direct, discrete-scale and (ii) continuum-scale approaches. The analysis is based on geometrical optics. The discrete-scale approach uses the Monte Carlo ray-tracing applied directly to real 3D geometry measured by computed tomography. The continuum-scale approach is based on a set of continuum-scale radiative transfer equations and associated radiative properties, and employs the Monte Carlo ray-tracing for computations of radiative fluxes and for computations of the radiative properties. The model two-phase media are reticulate porous ceramics and a particle packed bed, each composed of semitransparent solid and fluid phases. The results obtained by the two approaches are in good agreement within the limits of statistical uncertainty. The continuum-scale approach leads to a reduction in computational time by approximately one order of magnitude, and is therefore suited to treat radiative transfer problems in two-phase media in a wide range of engineering applications.     

A Riemann solver for single-phase and two-phase shallow flow models based on relaxation. Relations with Roe and VFRoe solvers

We present a Riemann solver derived by a relaxation technique for classical single-phase shallow flow equations and for a two-phase shallow flow model describing a mixture of solid granular material and fluid. Our primary interest is the numerical approximation of this two-phase solid/fluid model, whose complexity poses numerical difficulties that cannot be efficiently addressed by existing solvers. In particular, we are concerned with ensuring a robust treatment of dry bed states. The relaxation system used by the proposed solver is formulated by introducing auxiliary variables that replace the momenta in the spatial gradients of the original model systems. The resulting relaxation solver is related to Roe solver in that its Riemann solution for the flow height and relaxation variables is formally computed as Roe’s Riemann solution. The relaxation solver has the advantage of a certain degree of freedom in the specification of the wave structure through the choice of the relaxation parameters. This flexibility can be exploited to handle robustly vacuum states, which is a well known difficulty of standard Roe’s method, while maintaining Roe’s low diffusivity. For the single-phase model positivity of flow height is rigorously preserved. For the two-phase model positivity of volume fractions in general is not ensured, and a suitable restriction on the CFL number might be needed. Nonetheless, numerical experiments suggest that the proposed two-phase flow solver efficiently models wet/dry fronts and vacuum formation for a large range of flow conditions.As a corollary of our study, we show that for single-phase shallow flow equations the relaxation solver is formally equivalent to the VFRoe solver with conservative variables of Gallouët and Masella [T. Gallouët, J.-M. Masella, Un schéma de Godunov approché C.R. Acad. Sci. Paris, Série I, 323 (1996) 77–84]. The relaxation interpretation allows establishing positivity conditions for this VFRoe method.     

Equilibrium phase behavior of polydisperse hard spheres

We calculate the phase behavior of hard spheres with size polydispersity, using accurate free energies for the fluid and solid phases. Cloud and shadow curves are found exactly by the moment free energy method, but we also compute the complete phase diagram, taking full account of fractionation. In contrast to earlier, simplified treatments we find no point of equal concentration between fluid and solid or reentrant melting at higher densities. Rather, the fluid cloud curve continues to the largest polydispersity that we study (14%); from the equilibrium phase behavior a terminal polydispersity can thus be defined only for the solid, where we find it to be around 7%. At sufficiently large polydispersity, fractionation into several solid phases can occur, consistent with previous approximate calculations; we find, in addition, that coexistence of several solids with a fluid phase is also possible.     

Computational and experimental study of the two-phase mixing in gas-dynamic ignition system

The work is devoted to the determination of main peculiarities of the two-phase mixture formation in the flow duct of the gas-dynamic ignition system. The paper presents a mathematical model and the results of a numerical and experimental investigation of the peculiarities of the unsteady gas flow as well as the processes of the fragmentation and evaporation of droplets in the resonance cavity of the gas-dynamic ignition system. Different configurations of injectors for liquid supply are considered, and the influence of the most significant factors on heat release and concentration of the evaporated liquid in the resonance cavity is investigated. The obtained data may be used for choosing the injectors and the regimes of the liquid fuel supply, which enable one to ensure the stable conditions for igniting two-phase fuel mixtures in the gas-dynamic ignition system.     

Database Construction for Two-Dimensional Material-Substrate Interfaces

Interfacial structures and interactions of two-dimensional(2D) materials on solid substrates are of fundamental importance for fabrications and applications of 2D materials. However, selection of a suitable solid substrate to grow a 2D material, determination and control of 2D material-substrate interface remain a big challenge due to the large diversity of possible configurations. Here, we propose a computational framework to select an appropriate substrate for epitaxial growth of 2D material and to predict possible 2D material-substrate interface structures and orientations using density functional theory calculations performed for all non-equivalent atomic structures satisfying the symmetry constraints. The approach is validated by the correct prediction of three experimentally reported 2D material-substrate interface systems with only the given information of two parent materials. Several possible interface configurations are also proposed based on this approach. We therefore construct a database that contains these interface systems and has been continuously expanding. This database serves as preliminary guidance for epitaxial growth and stabilization of new materials in experiments.     

Complex phase behavior induced by repulsive interactions

For a solid in which the interactions have a hard core plus a simple soft repulsive tail we show, using a perturbation theory, that the possible stable crystalline structures give rise to a rich phase behavior. We find two concomitant critical points each corresponding to phase transitions separating bcc and fcc structures, respectively, and the occurrence of a transition between fcc and bcc phases without change in density. This novel phenomenology may be relevant to the behavior of some metallic systems, colloids, and to water.     

Unconditional two-mode squeezing of separated atomic ensembles

We propose schemes for the unconditional preparation of a two-mode squeezed state of effective bosonic modes realized in a pair of atomic ensembles interacting collectively with optical cavity and laser fields. The scheme uses Raman transitions between stable atomic ground states and under ideal conditions produces pure entangled states in the steady state. The scheme works both for ensembles confined within a single cavity and for ensembles confined in separate, cascaded cavities.     

Far-field emission profiles from L3 photonic crystal cavity modes

We experimentally characterize the spatial far-field emission profiles for the two lowest confined modes of a photonic crystal cavity of the L3 type, finding a good agreement with FDTD simulations. We then link the far-field profiles to relevant features of the cavity mode near-fields, using a simple Fabry–Perot resonator model. The effect of disorder on far-field cavity profiles is clarified through comparison between experiments and simulations. These results can be useful for emission engineering from active centers embedded in the cavity.     

Fluid–triangular solid phase transitions in a system of two-dimensional nematic quadrupoles

Density functional theory of freezing is used to study the phase transitions in a system of spherical colloidal particles dispersed in nematic host confined to two dimensions. We have considered both the one-component and two-component systems of the colloidal dispersions. Particles are assumed to interact via director distortion-mediated purely repulsive potential which scales as the fifth power of the inverse interparticle separation. The pair correlation functions needed as input information in the density functional theory are calculated by solving Roger–Young integral equation theory. In one-component system, a triangular crystalline phase is found to be stable. On the other hand, considering the freezing of the fluid phase of the binary mixture into a substitutionally disordered triangular solid, the temperature–composition phase diagram is found to have spindle shape for the ratio of quadrupole moment of the particles of the components being 0.9 and 0.8. The phase diagram changes to an azeotrope at a ratio 0.7. The results are verifiable in real-space experiments on nematic quadrupoles confined to a two-dimensional plane.