Related papers: A microscopic approach to crystallization: challen…
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…
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…
A rigorous theory of liquid-crystal transitions is developed starting from the Liouville equation. The starting point is an all-atom description and a set of order parameter field variables that are shown to evolve slowly via Newton's…
We review our recent modeling of crystal nucleation and polycrystalline growth using a phase field theory. First, we consider the applicability of phase field theory for describing crystal nucleation in a model hard sphere fluid. It is…
Crystallization represents a fundamental process engendering solidification of a material and determines its microstructure. Driven by complex phenomena at the atomic scale, its understanding for alloys still remains elusive. The present…
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…
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 a lamellar phase from a supercooled homogeneous phase in a fluctuation driven first-order transition is studied, based on a phenomenological free energy due to Brazovskii. The absence of phase coexistence in the…
Crystallization and vitrification of tetrahedral liquids are important both from a fundamental and a technological point of view. Here, we study via extensive umbrella sampling Monte Carlo computer simulations the nucleation barriers for a…
Nucleation is considered near the pseudospinodal in a one-dimensional $\phi^4$ model with a non-conserved order parameter and long-range interactions. For a sufficiently large system or a system with slow relaxation to metastable…
We present an isothermal fluctuating nonlinear hydrodynamic theory of crystallization in molecular liquids. A dynamic coarse-graining technique is used to derive the velocity field, a phenomenology, which allows a direct coupling between…
We present a computer simulation study on the crystal nucleation process in suspensions of hard spheres, fully taking into account the solvent hydrodynamics. If the dynamics of collodial crystallization were purely diffusive, the crystal…
Dynamical density functional simulations reveal structural aspects of crystal nucleation in undercooled liquids: the first appearing solid is amorphous, which promotes the nucleation of bcc crystals, but suppresses the appearance of the fcc…
We discuss the structure of the equation of motion that governs nucleation processes at first order phase transitions. From the underlying microscopic dynamics of a nucleating system, we derive by means of a non-equilibrium projection…
Stochastic hydrodynamics is a central tool in the study of first order phase transitions at a fundamental level. Combined with sophisticated free energy models, e.g. as developed in classical Density Functional Theory, complex processes…
Phase diagrams of some globular proteins have a fluid-fluid transition as well as a fluid-crystal transition. Homogeneous nucleation of the crystal from the fluid phase near the critical point of the fluid-fluid transition is examined. As…
We investigate the classicality of linear dipolar droplet arrays through a normal mode analysis of the dynamical properties in comparison to the supersolid regime. The vibrational patterns of isolated-droplet crystals that time-evolve after…
Observing non-classical nucleation pathways remains challenging in simulations of complex materials with technological interests. This is because it requires very accurate force fields that can capture the whole complexity of their…
Nucleation processes, through which a new structure progressively forms within a pre-existing homogeneous phase, are fundamental in materials science, but are also typically non-trivial to elucidate. Cases in which to nucleate are defects…
In complex crystals close to melting or at finite temperatures, different types of defects are ubiquitous and their role becomes relevant in the mechanical response of these solids. Conventional elasticity theory fails to provide a…