Related papers: Linking Phase-Field and Atomistic Simulations to M…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Facetted growth of snow crystals leads to a rich diversity of forms, and exhibits a remarkable sixfold symmetry. Snow crystal structures result from diffusion limited crystal growth in the presence of anisotropic surface energy and…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
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…
Theoretical concepts in condensed matter physics are typically verified and also developed by exploiting computer simulations mostly in simple models. Predictions based on these usually isotropic models are often at odds with measurement…
We construct a phase field model including hydrodynamics and elasticity in one-component systems. It can be used to investigate solid-liquid and liquid-liquid phase transitions. Upon first-order phase transition, a velocity field is induced…
This thesis can be divided into two independent parts. In the first part of this thesis, we focus on studying the kinetic pathways of nucleation in colloidal systems. In Chapter 2, we briefly introduce the relevant theory of nucleation,…
The phase-field model for the description of the solidification processes with the glass-crystal competition is suggested. The model combines the first-order phase transition model in the phase-field formalism and gauge-field theory of…
We describe short-time kinetic and steady-state properties of the non--equilibrium phases, namely, solid, liquid and gas anisotropic phases in a driven Lennard-Jones fluid. This is a computationally-convenient two-dimensional model which…
Three different topics in phase-field modelling of solidification are discussed, with particular emphasis on the limitations of the currently available modelling approaches. First, thin-interface limits of two-sided phase-field models are…
We introduce a new phase-field model which allows for simulation of incoherent solid/solid transformations. Contrary to previous models which impose coherency at the interface, the zero shear-stress condition characteristic of incoherent…
Instability of a binary eutectic solidification front to morphological perturbations due to rejection of a ternary impurity leads to the formation of eutectic colonies. Whereas, the instability dynamics and the resultant mi- crostructural…
An effective-field method for caculation of thermodynamic properties of three-dimensional lattice spin models is developed. It is applied to the ANNNI model on the simple cubic lattice. The phase diagram of the model, consisting of a large…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
We present a detailed benchmark comparing two state-of-the-art phase-field implementations for simulating alloy solidification under experimentally relevant conditions. The study investigates the directional solidification of Al-3wt%Cu…
Biological cells utilize membranes and liquid-like droplets, known as biomolecular condensates, to structure their interior. The interaction of droplets and membranes, despite being involved in several key biological processes, is so far…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
We review our recent modeling of crystal nucleation and polycrystalline growth using a phase field theory. First, we consider the applicability of phase field theory for describing crystal nucleation in a model hard sphere fluid. It is…
Precise prediction of phase diagrams in molecular dynamics (MD) simulations is challenging due to the simultaneous need for long time scales, large length scales and accurate interatomic potentials. We show that thermodynamic integration…