相关论文: Crystal Nucleation Kinetics and Mechanism: Influen…
Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the…
Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great…
We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the…
We carry out molecular dynamics (MD) and Monte Carlo (MC) simulations to characterize nucleation in liquid clusters of 600 Lennard-Jones particles over a broad range of temperatures. We use the formalism of mean first-passage times to…
Nucleation plays a critical role in the birth of crystals and is associated with a vast array of phenomena such as protein crystallization and ice formation in clouds. Despite numerous experimental and theoretical studies, many aspects of…
Nucleation is an activated process in which the system has to overcome a free energy barrier in order for a first-order phase transition between the metastable and the stable phases to take place. In the liquid-to-solid transition the…
Kinetics of crystal-growth is investigated along the solid-liquid coexistence line for the (100), (110) and (111) orientations of the Lennard-Jones and Weeks-Chandler-Andersen fcc crystal-liquid interface, using non-equilibrium molecular…
Understanding the mechanisms underlying crystal formation is crucial. For most systems, crystallization typically goes through a nucleation process that involves dynamics that happen at short time and length scales. Due to this, molecular…
Small pre-structured seeds introduced into an undercooled fluid are known to increase the crystal nucleation rate by some orders of magnitude, if the structure of the seeds is commensurate with the bulk crystalline phase. The presence of…
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…
Colloidal systems offer the ideal conditions to study the nucleation process, both from an experimental viewpoint, due to their relative large size and long time-scales, and from a modeling point of view, due to the tunability of their…
We review theoretical and simulational approaches to the description of equilibrium bulk crystal and interface properties as well as to the nonequilibrium processes of homogeneous and heterogeneous crystal nucleation for the simple model…
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…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
Crystal growth and crystal coalescence processes in supercooled systems strongly depend on the concentration of crystallization centers. We perform atomistic dynamics simulations of the crystallization process in the ultrathin metallic film…
The nucleation of crystals from the liquid melt is often characterized by a competition between different crystalline structures or polymorphs, and can result in nuclei with heterogeneous compositions. These mixed-phase nuclei can display…
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 polymorph selection in a model of charged colloids, with a focus on the higher-order structure prior to and during nucleation. Specifically, we carry out molecular dynamics simulations of a repulsive Yukawa system with a slightly…
Nucleation phenomena commonly observed in our every day life are of fundamental, technological and societal importance in many areas, but some of their most intimate mechanisms remain however to be unravelled. Crystal nucleation, the early…
Systems with long-range interactions when quenced into a metastable state near the pseudo-spinodal exhibit nucleation processes that are quite different from the classical nucleation seen near the coexistence curve. In systems with…