Claas Hüter

Phase-field modeling of grain-boundary premelting using obstacle potentials.

We investigate the multiorder parameter phase field model of Steinbach and Pezzolla [Physica D 134, 385 (1999)] concerning its ability to describe grain boundary premelting. For a single order parameter situation solid-melt interfaces are always attractive, which allows us to have (unstable) equilibrium solid-melt-solid coexistence above the bulk melting point. The temperature-dependent melt layer thickness and the disjoining potential, which describe the interface interaction, are affected by the choice of the thermal coupling function and the measure to define the amount of the liquid phase. Due to the strictly finite interface thickness the interaction range also is finite. For a multiorder parameter model we find either purely attractive or purely repulsive finite-ranged interactions. The premelting transition is then directly linked to the ratio of the grain boundary and solid-melt interfacial energy.

Pattern formation during diffusion limited transformations in solids

We develop a description of diffusion limited growth in solid-solid transformations, which are strongly influenced by elastic effects. Density differences and structural transformations provoke stresses at interfaces, which affect the phase equilibrium conditions. We formulate equations for the interface kinetics similar to dendritic growth and study the growth of a stable phase from a metastable solid in both a channel geometry and in free space. We perform sharp interface calculations based on Greens function methods and phase field simulations, supplemented by analytical investigations. For pure dilatational transformations we find a single growing finger with symmetry breaking at higher driving forces, whereas for shear transformations the emergence of twin structures can be favorable. We predict the steady state shapes and propagation velocities, which can be higher than in conventional dendritic growth.

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 Greens function methods and a phase field approach for growth in a channel and illustrated for the formation of a twin phase.

Theory of dendritic growth in the presence of lattice strain

We discuss elastic effects due to lattice strain which are a new key ingredient in the theory of dendritic growth for solid-solid transformations. Both thermal and elastic fields are eliminated by Greens function techniques, and a closed nonlinear integro-differential equation for the evolution of the interface is derived. We find dendritic patterns even without the anisotropy of the surface energy required by classical dendritic growth theory. In this sense, elastic effects serve as a new selection mechanism.

Scale bridging between atomistic and mesoscale modelling: Applications of amplitude equation descriptions

Amplitude equations are discussed as an extension of phase field models, which contain atomic resolution and allow one to describe polycrystalline structures, lattice deformations and defects. The interaction of adjacent grains, which are separated by a thin melt layer, leads to structural interactions if the grains are slightly misplaced, similar to the concept of γ-surfaces. We are able to predict these interactions essentially analytically, leading to a superposition of short-ranged interaction terms related to the individual density waves. Deviations from the analytical predictions are found only at short distances between the grains and are most pronounced in situations with different ranges of the contributions. Furthermore, we demonstrate the ability of the amplitude equation model to predict dislocation pairing transitions at high temperatures, which supports earlier findings using molecular dynamics and phase field crystal simulations. To effectively perform the numerical simulations, we present a way to implement the model on graphics cards. An enormous acceleration of the code in comparison to a single CPU code by up to two orders of magnitude is reached.

Influence of short-range forces on melting along grain boundaries

We investigate a model which couples diffusional melting and nanoscale structural forces via a combined nano-mesoscale description. Specifically, we obtain analytic and numerical solutions for melting processes at grain boundaries influenced by structural disjoining forces in the experimentally relevant regime of small deviations from the melting temperature. Though spatially limited to the close vicinity of the tip of the propagating melt finger, the influence of the disjoining forces is remarkable and leads to a strong modification of the penetration velocity. The problem is represented in terms of a sharp interface model to capture the wide range of relevant length scales, predicting the growth velocity and the length scale describing the pattern, depending on temperature, grain boundary energy, strength and length scale of the exponential decay of the disjoining potential. Close to equilibrium the short-range effects near the triple junctions can be expressed through a contact angle renormalisation in a mesoscale formulation. For higher driving forces strong deviations are found, leading to a significantly higher melting velocity than predicted from a purely mesoscopic description.

Elimination of surface diffusion in the non-diagonal phase field model

We present a non-diagonal phase field model for phase transformations with unequal but finite diffusivities in the two phases. This model allows to recover the desired boundary conditions at the diffuse interface, and especially the elimination of the artificially enhanced surface diffusion effect. The model is non-diagonal since it incorporates the kinetic cross-coupling between the non-conserved and the conserved fields that was recently introduced (Brener and Boussinot in Phys Rev E 86:060601, 2012). We test numerically this model for the two-dimensional relaxation of a weakly perturbed interface towards its flat equilibrium.

Modelling of grain boundary dynamics using amplitude equations

Abstract We discuss the modelling of grain boundary dynamics within an amplitude equations description, which is derived from classical density functional theory or the phase field crystal model. The relation between the conditions for periodicity of the system and coincidence site lattices at grain boundaries is investigated. Within the amplitude equations framework, we recover predictions of the geometrical model by Cahn and Taylor for coupled grain boundary motion, and find both

Scale Bridging Simulations of Large Elastic Deformations and Bainitic Transformations

{\langle100\rangle}