Related papers: Multiple Pathways in NaCl Homogeneous Crystal Nucl…
Calcium sulfate minerals are found under the form of three crystalline phases: gypsum (CaSO4.2H2O), bassanite (CaSO4.0.5H2O), and anhydrite (CaSO4). Due to its relevance in natural and industrial processes, the formation pathways of these…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals.…
We systematically study the relationship between equilibrium and non-equilibrium phase diagrams of a system of short-ranged attractive colloids. Using Monte Carlo and Brownian dynamics simulations we find a window of enhanced…
Using molecular dynamics simulations, we investigate the crystallization pathways of two exemplary systems that form the same complex crystal structure but differ fundamentally in the nature of their particle interactions. One system is…
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…
Nucleation is the onset of a first-order phase transition by which a metastable phase transforms into a more stable one. Such a phase transition occurs when an initial system initially in equilibrium is destabilized by the change of an…
We review how phase-field models contributed to the understanding of various aspects of crystal nucleation including homogeneous and heterogeneous processes, and their role in microstructure evolution. We recall results obtained both by the…
We performed dynamic simulations of spheres with short-range attractive interactions for many values of interaction strength and range. Fast crystallization occurs in a localized region of this parameter space, but the character of…
We study crystallization in a model system for eicosane (C20) by means of molecular dynamics simulation and we identify the microscopic mechanisms of homogeneous crystal nucleation and growth. For the nucleation process, we observe that…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with…
Using state-of-the-art rare-event sampling simulations, we precisely characterize the nucleation of liquid droplets from a supersaturated Lennard-Jones gas and uncover a key physical feature: critical clusters nucleate with a density that…
Active solids emerge from self-actuating components interacting with each other to form crystalline patterns. In equilibrium, commensurability underpins our understanding of nanoscale friction and particle-level dynamics of crystals.…
Cholesteric liquid crystals exhibit great morphological richness of static metastable states. Understanding the transitions between such states is key for the development of switchable devices. We show, using a quasi-one-dimensional model,…
Dislocation nucleation in homogeneous crystals initially unfolds as a linear symmetry-breaking elastic instability. In the absence of explicit nucleation centers, such instability develops simultaneously all over the crystal and due to the…
Nucleation, the pivotal first step of crystallization, governs essential characteristics of crystallization products, including size distribution, morphology, and polymorphism. While understanding this process is paramount to the design of…
We investigate the dynamical pathways of a geometric phase transition in a two-dimensional active lattice gas undergoing motility-induced phase separation. The transition is between metastable morphologies of the liquid cluster: a…
Colloidal model systems allow studying crystallization kinetics under fairly ideal conditions with rather well characterized pair interactions and minimized external influences. In complementary approaches therefore experiment, analytic…
We study the spontaneous nucleation and growth of sodium chloride crystals induced by controlled evaporation in confined geometries (microcapillaries) spanning several orders of magnitude in volume. In all experiments, the nucleation…