Related papers: Phase-field approach to polycrystalline solidifica…
Interface energy and kinetic coefficient of crystal growth strongly depend on the face of the crystalline lattice. To investigate the kinetic anisotropy and velocity of different crystallographic faces we use the hyperbolic (modified) phase…
We determine the full kinetic phase diagram for nucleation and growth of crystal phases in a suspension of charged colloids. We calculate nucleation barrier heights for face-centered cubic (fcc) and body-centered cubic (bcc) crystal phases…
Homogeneous nucleation from aluminum (Al) melt was investigated by million-atom molecular dynamics (MD) simulations utilizing the second nearest neighbor modified embedded atom method (MEAM) potentials. The natural spontaneous homogenous…
We derive a new effective macroscopic Cahn-Hilliard equation whose homogeneous free energy is represented by 4-th order polynomials, which form the frequently applied double-well potential. This upscaling is done for perforated/strongly…
In this contribution we investigate the application of phase-field fracture models on non-linear multiscale computational homogenization schemes. In particular, we introduce different phase-fields on a two-scale problem and develop a…
Understanding the pathways to crystallization during the deposition of a vapor phase on a cold solid substrate is of great interest in industry, e.g., for the realization of electronic devices made of crystallites-free glassy materials, as…
Homogeneous nucleation of a new phase near a second, continuous, transition, is considered. The continuous transition is in the metastable region associated with the first-order phase transition, one of whose coexisting phases is…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
We introduce a Phase Field Crystal (PFC) model for particles with n-fold rotational symmetry in two dimensions. Our approach is based on a free energy functional that depends on the reduced one-particle density, the strength of the…
Over the last few decades, phase-field equations have found increasing applicability in a wide range of mathematical-scientific fields (e.g. geometric PDEs and mean curvature flow, materials science for the study of phase transitions) but…
Crystallization is one of the most important phase transformations of first order. In the case of metals and alloys, the liquid phase is the parent phase of materials production. The conditions of the crystallization process control the…
Using a generalized order parameter gradient expansion within density functional theory, we derive a phase-field-crystal model for liquid crystals composed by apolar particles in three spatial dimensions. Both the translational density and…
Hydrogen-induced multi-spot corrosion on the surface of polycrystalline rare metals is a complex process, which involves the interactions between phases (metal, hydride and oxide), grain orientations, grain boundaries, and corrosion spots.…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
We present a phase-field model based on the Cahn-Hilliard equation to investigate the properties of phase separation in DNA nanostar systems. Leveraging a realistic free-energy functional derived from Wertheim theory, our model captures the…
An algorithm for determining crystal structures from diffraction data is described which does not rely on the usual Fourier-space formulations of atomicity. The new algorithm implements atomicity constraints in real-space, as well as…
We characterize both analytically and numerically short-range forces between spatially diffuse interfaces in multi-phase-field models of polycrystalline materials. During late-stage solidification, crystal-melt interfaces may attract or…
We critically compare the practicality and accuracy of numerical approximations of phase field models and sharp interface models of solidification. Particular emphasis is put on Stefan problems, and their quasi-static variants, with…
The phase-field-crystal (PFC) modeling paradigm is rapidly emerging as the model of choice when investigating materials phenomena with atomistic scale effects over diffusive time scales. Recent variants of the PFC model, so-called…
Particle-stabilised emulsions are a cornerstone of soft matter science due to their broad application and fundamental relevance. Computer simulations provide key insights into the formation and behaviour of these emulsions, yet current…