Related papers: Nucleation and crystallization process of silicon …
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…
Molecular dynamics simulations for aqueous sodium chloride solutions were carried out at various concentrations. Supplementary to the Debye-H\"uckel theory, reversible transient nucleation of ions was observed even in dilute solutions. The…
A recently formulated description of homogeneous nucleation for Brownian particles in the over-damped limit based on fluctuating hydrodynamics is used to determine the nucleation pathway, characterized as the most likely path (MLP), for the…
Crystal nucleation and growth processes induced by an externally applied shear strain in a model metallic glass are studied by means of nonequilibrium molecular dynamics simulations, in a range of temperatures. We observe that the…
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with $10^9$ atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent…
Control of the crystallization process is central to developing novel materials with atomic precision to meet the demands of electronic and quantum technology applications. Semiconductor nanowires grown by the vapor-liquid-solid process are…
Supercooled liquids give rise, by homogeneous nucleation, to solid superclusters acting as building blocks of glass, ultrastable glass, and glacial glass phases before being crystallized. Liquid-to-liquid phase transitions begin to be…
The steady-state homogeneous vapor-to-liquid nucleation and the succeeding liquid droplet growth process are studied for water system by means of the coarse-grained molecular dynamics simulations with the mW-model suggested originally in…
Based on classical nucleation theory, we propose a couple of theoretical models for the nucleation of polymer crystallization, i.e. one for a single chain system (Model S) and the other for a multi-chain system (Model M). In these models,…
We performed molecular dynamics (MD) simulations of the nucleation of water vapor in order to test nucleation theories. Simulations were performed for a wide range of supersaturation ratios (S = 3-25) and water temperatures (Tw=300-390K).…
We report on the results of theoretical simulations of the electron channeling in a bent silicon crystal. The dynamics of ultra-relativistic electrons in the crystal is computed using the newly developed part [1] of the MBN Explorer package…
Crystallization is one of the most important phase transformations of first order. In the case of metals and alloys, the liquid phase is the parent phase of materials production. The conditions of the crystallization process control the…
The general formalism of homogeneous nucleation theory is applied to study the hadronization pattern of the ultra-relativistic quark-gluon plasma (QGP) undergoing a first order phase transition. A coalescence model is proposed to describe…
A full understanding of polycrystalline materials requires studying the process of nucleation, a thermally activated phase transition that typically occurs at atomistic scales. The numerical modeling of this process is problematic for…
A long-standing discrepancy exists between experiments and atomistic models concerning the critical strain needed for surface nucleation of dislocations in silicon-germanium systems. While dislocation nucleation is readily observed in…
By molecular dynamics simulations and free energy calculations based on Monte Carlo method, the detailed balance between Pt cluster isomers was investigated. For clusters of n<=50, stationary equilibrium is achieved in 100 ns in the…
The crystallization of amorphous solids under ultrafast laser irradiation represents a paradigm of non-equilibrium phase transitions, where the interplay between electromagnetic energy localization and atomic-scale dynamics remains largely…
Laser-induced forward transfer (LIFT) printing is a versatile technique to realize micro/nano-scale additive manufacturing of functional materials, including metals and semiconductors. However, the crystallization phenomena during LIFT…
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 unraveled. Crystal nucleation, the early…
We evaluate the optical gap and Stokes shift of several candidate 1 nm silicon nanocrystal structures using density functional and quantum Monte Carlo (QMC) methods. We find that the combination of absorption gap calculations and Stokes…