Related papers: Linking Phase-Field and Atomistic Simulations to M…
Most studies on melting under confinement focus only on the solid and liquid melt phases. Despite of its ubiquity, contributions from the capillary interface (liquid / vapor interface) are often neglected. In this study the melting behavior…
In this paper, a lattice Boltzmann model is proposed to simulate solid-liquid phase change phenomena in multiphase systems. The model couples the thermal properties of the solidification front with the dynamics of the liquid droplet…
A coupled phase-field and hydrodynamic model is introduced to describe a two-phase, weakly compressible smectic (layered phase) in contact with an isotropic fluid of different density. A non-conserved smectic order parameter is coupled to a…
We develop a diffuse solid method that is versatile and accurate for modeling wetting and multiphase flows in highly complex geometries. In this scheme, we harness N + 1-component phase field models to investigate interface shapes and flow…
In this paper we describe a new model for solidification with heat flux using the phase field crystal (PFC) framework. The equations are thermodynamically consistent, in the sense that the time rate of change of the entropy density is…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
Based on static and dynamical density functional theory, a phase-field-crystal model is derived which involves both the translational density and the orientational degree of ordering as well as a local director field. The model exhibits…
Amorphization during severe plastic deformation has been observed in various crystalline materials, yet its underlying mechanisms remain poorly understood. This study introduces a novel phase-field model at the mesoscale, integrating…
Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and…
We investigate a phase-field-crystal model for homogeneous nucleation. Instead of solving the time evolution of a density field towards equilibrium we use a String Method to identify saddle points in phase space. The saddle points allow to…
Knotted fields in classical and quantum systems have long been recognized for their non-trivial topologies and particle-like behavior, but practical applications have been limited by the difficulty of stabilizing them. Recently, stable…
Curved fluid interfaces are investigated on the nanometre length scale by molecular dynamics simulation. Thereby, droplets surrounded by a metastable vapour phase are stabilized in the canonical ensemble. Analogous simulations are conducted…
Macroscopic models of nucleation provide powerful tools for understanding activated phase transition processes. These models do not provide atomistic insights and can thus sometime lack material-specific descriptions. Here we provide a…
Tailoring the nanomorphology of organic photoactive layers through a specialized chain of processing steps is an imperative challenge on the path towards reliable and performant organic electronic manufacturing. This hurdle generally proves…
Coherent misfitting precipitates in elastically stressed media such as $\gamma \prime$ particles in nickel-based super-alloys show various splitting patterns such as doublets, quartets, or octets due to their misfit strain energy. While it…
The effect of nonequilibrium solute trapping by a growing solid under rapid solidification conditions is studied using a phase-field model. Considering a continuous steady-state concentration profile across the diffuse solid-liquid…
We report Monte Carlo simulations of a lattice-polymer model that can account for both polymer crystallization and liquid-liquid demixing in solutions of semiflexible homopolymers. In our model, neighboring polymer segments can have…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
This paper deals with the condensation of liquid droplets on hydrophobic and hydrophilic surfaces. A stochastic mesoscale model based on the theory of fluctuating hydrodynamics and the thermodynamics of a diffuse interface approach shows…
Colloids dispersed in nematic liquid crystals form topological composites in which colloid-associated defects mediate interactions while adhering to fundamental topological constraints. Better realising the promise of such materials…