Geometry of Triple Junctions during Grain Boundary Premelting.

Grain boundaries (GBs) whose energy is larger than twice the energy of the solid-liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures slightly below the bulk melting temperature. Premelting can have a severe impact on the structural integrity of a polycrystalline material and on the mechanical high-temperature properties, also in the context of crack formation during the very last stages of solidification. The triple junction between a dry GB and the two solid-liquid interfaces of a liquid layer propagating along the GB cannot be defined from macroscopic continuum properties and surface tension equilibria in terms of Young's law. We show how incorporating atomistic scale physics using a disjoining potential regularizes the state of the triple junction and yields an equilibrium with a well-defined microscopic contact angle. We support this finding by dynamical simulations using a multiphase field model with obstacle potential for both purely kinetic and diffusive conditions. Generally, our results should provide insights on the dynamics of GB phase transitions, of which the complex phenomena associated with liquid metal embrittlement are an example.

Dynamics of grain boundary premelting.

The mechanical strength of a polycrystalline material can be drastically weakened by a phenomenon known as grain boundary (GB) premelting that takes place, owing to the so-called disjoining potential, when the dry GB free energy [Formula: see text] exceeds twice the free energy of the solid-liquid interface [Formula: see text]. While previous studies of GB premelting are all limited to equilibrium conditions, we use a multi-phase field model to analyze premelting dynamics by simulating the steady-state growth of a liquid layer along a dry GB in an insulated channel and the evolution of a pre-melted polycrystalline microstructure. In both cases, our results reveal the crucial influence of the disjoining potential. A dry GB transforms into a pre-melted state for a grain-size-dependent temperature interval around [Formula: see text], such that a critical overheating of the dry GBs over [Formula: see text] should be exceeded for the classical melting process to take place, the liquid layer to achieve a macroscopic width, and the disjoining potential to vanish. Our simulations suggest a steady-state velocity for this transformation proportional to [Formula: see text]. Concerning the poly-crystalline evolution, we find unusual grain morphologies and dynamics, deriving from the existence of a pre-melted polycrystalline equilibrium that we evidence. We are then able to identify the regime in which, due to the separation of the involved length scales, the dynamics corresponds to the same curvature-driven dynamics as for dry GBs, but with enhanced mobility.

Inhibition of Rayleigh-Plateau instability on a unidirectionally patterned substrate.

A fundamental process of surface energy minimization is the decay of a wire into separate droplets initiated by the Rayleigh-Plateau instability. Here we study the linear stability of a wire deposited on a unidirectionally patterned substrate with the wire being aligned with the pattern. We show that the wire is stable when a criterion that involves its width and the local geometry of the substrate at the triple line is fulfilled. We present this criterion for an arbitrary shape of the substrate and then give explicit examples. Our result is rationalized using a correspondence between the Rayleigh-Plateau instability and the spinodal decomposition. This work provides a theoretical tool for an appropriate design of the substrate's pattern in order to achieve stable wires of, in principle, arbitrary widths.

Achieving realistic interface kinetics in phase-field models with a diffusional contrast.

Phase-field models are powerful tools to tackle free-boundary problems. For phase transformations involving diffusion, the evolution of the nonconserved phase field is coupled to the evolution of the conserved diffusion field. Introducing the kinetic cross coupling between these two fields [E. A. Brener and G. Boussinot, Phys. Rev. E 86, 060601(R) (2012)], we solve the long-standing problem of a realistic description of interface kinetics when a diffusional contrast between the phases is taken into account. Using the case of the solidification of a pure substance, we show how to eliminate the temperature jump at the interface and to recover full equilibrium boundary conditions. We confirm our results by numerical simulations.

Interface kinetics in phase-field models: isothermal transformations in binary alloys and step dynamics in molecular-beam epitaxy.

We present a unified description of interface kinetic effects in phase-field models for isothermal transformations in binary alloys and steps dynamics in molecular-beam-epitaxy. The phase-field equations of motion incorporate a kinetic cross-coupling between the phase field and the concentration field. This cross-coupling generalizes the phenomenology of kinetic effects and was omitted until recently in classical phase-field models. We derive general expressions (independent of the details of the phase-field model) for the kinetic coefficients within the corresponding macroscopic approach using a physically motivated reduction procedure. The latter is equivalent to the so-called thin-interface limit but is technically simpler. It involves the calculation of the effective dissipation that can be ascribed to the interface in the phase-field model. We discuss in detail the possibility of a nonpositive definite matrix of kinetic coefficients, i.e., a negative effective interface dissipation, although being in the range of stability of the underlying phase-field model. Numerically we study the step-bunching instability in molecular-beam-epitaxy due to the Ehrlich-Schwoebel effect, present in our model due to the cross-coupling. Using the reduction procedure we compare the results of the phase-field simulations with the analytical predictions of the macroscopic approach.

Solidification in syntectic and monotectic systems.

We present theoretical studies of syntectic and monotectic solidification scenarios. Steady-state solidification along the liquid-liquid interface in a syntectic system is considered by means of a boundary-integral technique developed previously. We study the case of small asymmetry of the pattern and extract from the results the scaling relations in terms of the undercooling and the asymmetry parameter. We also investigate monotectic solidification using the phase-field method. We present two kinds of two-phase fingers, with the solid phase being either the exterior phase or the interior phase, and the pattern corresponding to the growth along the solid-liquid interface. We finally analyze the asymptotic shape of these new morphologies far behind their tip.

Kinetic cross coupling between nonconserved and conserved fields in phase field models.

We present a phase field model for isothermal transformations of two-component alloys that includes Onsager kinetic cross coupling between the nonconserved phase field and the conserved concentration field ø C. We also provide the reduction of the phase field model to the corresponding macroscopic description of the free boundary problem. The reduction is given in a general form. Additionally we use an explicit example of a phase field model and check that the reduced macroscopic description, in the range of its applicability, is in excellent agreement with direct phase field simulations. The relevance of the newly introduced terms to solute trapping is also discussed.

Solidification along the interface between demixed liquids in monotectic systems.

The steady-state solidification along the liquid-liquid interface in the monotectic system is discussed. A boundary-integral formulation describing the diffusion in the two liquid phases is given and the corresponding equations for the three interfaces (two solid-liquid interfaces and one liquid-liquid interface) are solved. Scaling relations are extracted from the results and supported by analytic arguments in the limit of small deviation from the monotectic temperature. We present also a complementary phase-field simulation, which proves the stability of the process.

Growth of a two-phase finger in eutectics systems.

We present a theoretical study of the growth of a two-phase finger in eutectic systems. This pattern was observed experimentally by Akamatsu and Faivre [Phys. Rev. E 61, 3757 (2000)]. We study this two-phase finger using a boundary-integral formulation and we complement our investigation by a phase-field validation of the stability of the pattern. The deviations from the eutectic temperature and from the eutectic concentration provide two independent control parameters, leading to very different patterns depending on their relative importance. We propose scaling laws for the velocity and the different length scales of the pattern.

Pattern formation during diffusional transformations in the presence of triple junctions and elastic effects.

We compare different scenarios for dendritic melting of alloys with respect to the front propagation velocity. In contrast to conventional dendritic growth, selection can here be also due to the presence of a grain boundary or coherence strains, and the propagation speed is higher. The most favorable situation is partial melting, where two parabolic fronts, one melting and one solidifying interface, are moving together, since the process is then determined by diffusion in the thin liquid layer. There, and also in phase field simulations of melting in peritectic and eutectic systems, we observe a rotation of the triple junction relative to the growth direction. Finally, we discuss the role of elastic effects due to density and structural differences on solid-state phase transformations, and we find that they significantly alter the selection principles. In particular, we obtain free dendritic growth even with isotropic surface tension. This is investigated by Green's function methods and a phase field approach for growth in a channel and illustrated for the formation of a twin phase.