Related papers: On the reaction coordinate for seeded crystallisat…
Modulating liquid-to-solid transitions and the resulting crystalline structure for tailored properties is much desired. Colloidal systems are exemplary to this end, but the fundamental knowledge gaps in relating the influence of…
Crystallization represents the prime example of a disorder order transition. In realistic situations, however, container walls and impurities are frequently present and hence crystallization is heterogeneously seeded. Rarely the seeds are…
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…
The heterogeneous condensation of a Lennard-Jones vapor onto a nanoscale seed particle is studied using molecular dynamics simulations. Measuring the nucleation rate and the height of the free energy barrier using the mean first passage…
We investigate vapor homogeneous nucleation in a superheated Lennard Jones liquid with computer simulations. Special simulation techniques are required to address this study since the nucleation of a critical vapor bubble --one that has…
Ice nucleation is greatly important in areas as diverse as climate change, cryobiology, geology or food industry. Predicting the ability of a substrate to induce the nucleation of ice from supercooled water is a difficult problem. Here, we…
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…
Crystallization from a supercooled liquid initially proceeds via the formation of a small solid embryo (nucleus), which requires surmounting an activation barrier. This phenomenon is most easily studied by numerical simulation, using…
Understanding the underlying mechanism of crystal nucleation during solidification is a fundamental aspect in the prediction and control of materials properties. Classical nucleation theory (CNT) assumes that homogeneous nucleation occurs…
Large scale Molecular Dynamics simulations of sixty-five systems with N=80000 Lennard-Jones particles at two different supercooled liquid state points reveals, that the supercooled states contain spatially heterogeneous distributed…
We perform atomistic Monte Carlo simulations of bending a Lennard-Jones single crystal in two dimensions. Dislocations nucleate only at the free surface as there are no sources in the interior of the sample. When dislocations reach…
Simulations are widely used to study nucleation in first order phase transitions due to the fact that they have access to the relevant length and time scales. However, simulations face the problem that nucleation is an activated process.…
Molecular dynamics simulations are widely used to investigate nucleation in first-order phase transitions. Brute-force simulations, though popular, are limited to conditions of high metastability, where the critical cluster and the…
Studies of nucleation generally focus on the properties of the critical cluster, but the presence of defects within the crystal lattice means that the population of nuclei necessarily evolve through a distribution of pre-critical clusters…
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…
Kinetic rate factors of crystallization have a direct effect on formation and growth of an ordered solid phase in supercooled liquids and glasses. Using crystallizing Lennard-Jones liquid as an example, in the present work we perform a…
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…
Targeting specific technological applications requires the control of nanoparticle properties, especially the crystalline polymorph. Freezing a nanodroplet deposited on a solid substrate leads to the formation of crystalline structures. We…
Solidification pattern during nonequilibrium crystallization is among the most important microstructures in the nature and technical realms. Phase field crystal (PFC) model could simulate the pattern formation during equilibrium…
Crystallization often proceeds through successive stages that lead to a gradual increase in organization. Using molecular simulation, we determine the nucleation pathway for solid solutions of copper and gold. We identify a new nucleation…