Continuous Anisotropic Growth of Plasmonic CsWO Nanocrystals into Rods and Platelets.

Shape control during nanocrystal synthesis enables tunable physicochemical properties that emerge at the nanoscale. While extensive efforts have been devoted to controlling shapes in various systems such as plasmonic metal nanoparticles or semiconductor quantum dots, the shape control of plasmonic doped semiconductor nanocrystals remains less explored and limited. Here, we report the synthesis of CsWO nanocrystals with exquisite shape control achieved through a continuous injection synthesis combined with precursor-mediated facet-selective growth.

Spinodal decomposition and domain coarsening in a multilayer Cahn-Hilliard model for lithium intercalation in graphite.

During the intercalation of lithium in layered host materials such as graphite, lithium atoms can move within the plane between two neighboring graphene sheets, but cannot cross the sheets. Repulsive interactions between atoms in different layers lead to the existence of ordered phases called "stages," with stage n consisting of one filled layer out of n, the others being empty. Such systems can be conveniently described by a multilayer Cahn-Hilliard model, which can be seen as a mean-field approximation of a lattice-gas model with intra- and interlayer interactions between lithium atoms.

Regularized anisotropic motion-by-curvature in phase-field theory: Interface phase separation of crystal surfaces.

The kinetic equation for anisotropic motion-by-curvature is ill posed when the surface energy is strongly anisotropic. In this case, corners or edges are present on the Wulff shape, which span a range of missing orientations. In the sharp-interface problem the surface energy is augmented with a curvature-dependent term that rounds the corners and regularizes the dynamic equations.

Topological defects in two-dimensional orientation-field models for grain growth.

Standard two-dimensional orientation-field-based phase-field models rely on a continuous scalar field to represent crystallographic orientation. The corresponding order parameter space is the unit circle, which is not simply connected. This topological property has important consequences for the resulting multigrain structures: (i) trijunctions may be singular; (ii) for each pair of grains there exist two different grain boundary solutions that cannot continuously transform to one another; (iii) if both solutions appear along a grain boundary, a topologically stable, singular point defect must exist between them.

Grain coarsening in two-dimensional phase-field models with an orientation field.

In the literature, contradictory results have been published regarding the form of the limiting (long-time) grain size distribution (LGSD) that characterizes the late stage grain coarsening in two-dimensional and quasi-two-dimensional polycrystalline systems. While experiments and the phase-field crystal (PFC) model (a simple dynamical density functional theory) indicate a log-normal distribution, other works including theoretical studies based on conventional phase-field simulations that rely on coarse grained fields, like the multi-phase-field (MPF) and orientation field (OF) models, yield significantly different distributions. In a recent work, we have shown that the coarse grained phase-field models (whether MPF or OF) yield very similar limiting size distributions that seem to differ from the theoretical predictions.

An individual-based model for biofilm formation at liquid surfaces.

The bacterium Bacillus subtilis frequently forms biofilms at the interface between the culture medium and the air. We present a mathematical model that couples a description of bacteria as individual discrete objects to the standard advection-diffusion equations for the environment. The model takes into account two different bacterial phenotypes.

Interphase anisotropy effects on lamellar eutectics: a numerical study.

In directional solidification of binary eutectics, it is often observed that two-phase lamellar growth patterns grow tilted with respect to the direction z of the imposed temperature gradient. This crystallographic effect depends on the orientation of the two crystal phases α and β with respect to z. Recently, an approximate theory was formulated that predicts the lamellar tilt angle as a function of the anisotropy of the free energy of the solid(α)-solid(β) interphase boundary.

Macropore formation in p-type silicon: toward the modeling of morphology.

The formation of macropores in silicon during electrochemical etching processes has attracted much interest. Experimental evidences indicate that charge transport in silicon and in the electrolyte should realistically be taken into account in order to be able to describe the macropore morphology. However, up to now, none of the existing models has the requested degree of sophistication to reach such a goal.

Tensorial mobilities for accurate solution of transport problems in models with diffuse interfaces.

The general problem of two-phase transport in phase-field models is analyzed: the flux of a conserved quantity is driven by the gradient of a potential through a medium that consists of domains of two distinct phases which are separated by diffuse interfaces. It is shown that the finite thickness of the interfaces induces two effects that are not present in the analogous sharp-interface problem: a surface excess current and a potential jump at the interfaces. It is shown that both effects can be eliminated simultaneously only if the coefficient of proportionality between flux and potential gradient (mobility) is allowed to become a tensor in the interfaces.

Unified derivation of phase-field models for alloy solidification from a grand-potential functional.

In the literature, two quite different phase-field formulations for the problem of alloy solidification can be found. In the first, the material in the diffuse interfaces is assumed to be in an intermediate state between solid and liquid, with a unique local composition. In the second, the interface is seen as a mixture of two phases that each retain their macroscopic properties, and a separate concentration field for each phase is introduced.

Phase-field investigation of rod eutectic morphologies under geometrical confinement.

Three-dimensional phase-field simulations are employed to investigate rod-type eutectic growth morphologies in confined geometry. Distinct steady-state solutions are found to depend on this confinement effect with the rod array basis vectors and their included angle (α) changing to accommodate the geometrical constraint. Specific morphologies are observed, including rods of circular cross sections, rods of distorted (elliptical) cross sections, rods of peanut-shaped cross-sections, and lamellar structures.

Theoretical and numerical study of lamellar eutectic three-phase growth in ternary alloys.

We investigate lamellar three-phase patterns that form during the directional solidification of ternary eutectic alloys in thin samples. A distinctive feature of this system is that many different geometric arrangements of the three phases are possible, contrary to the widely studied two-phase patterns in binary eutectics. Here, we first analyze the case of stable lamellar coupled growth of a symmetric model ternary eutectic alloy, using a Jackson-Hunt-type calculation in thin film geometry, for arbitrary configurations, and derive expressions for the front undercooling as a function of velocity and spacing.

Controlling crystal symmetries in phase-field crystal models.

We investigate the possibility to control the symmetry of ordered states in phase-field crystal models by tuning nonlinear resonances. In two dimensions, we find that a state of square symmetry as well as the coexistence between squares and hexagons can be easily obtained. In contrast, it is delicate to obtain the coexistence of squares and liquid.

Phase-field study of three-dimensional steady-state growth shapes in directional solidification.

We use a quantitative phase-field approach to study directional solidification in various three-dimensional geometries for realistic parameters of a transparent binary alloy. The geometries are designed to study the steady-state growth of spatially extended hexagonal arrays, linear arrays in thin samples, and axisymmetric shapes constrained in a tube. As a basis to address issues of dynamical pattern selection, the phase-field simulations are specifically geared to identify ranges of primary spacings for the formation of the classically observed "fingers" (deep cells) with blunt tips and "needles" with parabolic tips.

Phase-field modeling of dry snow metamorphism.

Snow on the ground is a complex three-dimensional porous medium consisting of an ice matrix formed by sintered snow crystals and a pore space filled with air and water vapor. If a temperature gradient is imposed on the snow, a water vapor gradient in the pore space is induced and the snow microstructure changes due to diffusion, sublimation, and resublimation: the snow metamorphoses. The snow microstructure, in turn, determines macroscopic snow properties such as the thermal conductivity of a snowpack.

Quantitative phase-field model of alloy solidification.

We present a detailed derivation and thin interface analysis of a phase-field model that can accurately simulate microstructural pattern formation for low-speed directional solidification of a dilute binary alloy. This advance with respect to previous phase-field models is achieved by the addition of a phenomenological "antitrapping" solute current in the mass conservation relation [Phys. Rev.

Mean-field kinetic lattice gas model of electrochemical cells.

We develop electrochemical mean-field kinetic equations to simulate electrochemical cells. We start from a microscopic lattice-gas model with charged particles, and build mean-field kinetic equations following the lines of earlier work for neutral particles. We include the Poisson equation to account for the influence of the electric field on ion migration, and oxido-reduction processes on the electrode surfaces to allow for growth and dissolution.

Eutectic colony formation: a phase-field study.

Eutectic two-phase cells, also known as eutectic colonies, are commonly observed during the solidification of ternary alloys when the composition is close to a binary eutectic valley. In analogy with the solidification cells formed in dilute binary alloys, colony formation is triggered by a morphological instability of a macroscopically planar eutectic solidification front due to the rejection by both solid phases of a ternary impurity that diffuses in the liquid. Here we develop a phase-field model of a binary eutectic with a dilute ternary impurity.