Related papers: Nucleation and Bulk Crystallization in Binary Phas…
The phase diagram of quantum electron bilayers in zero magnetic field is obtained using density functional theory. For large electron densities the system is in the liquid phase, while for smaller densities the liquid may freeze (Wigner…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
In the study of crystal nucleation via computer simulations, hard spheres are arguably the most extensively explored model system. Nonetheless, even in this simple model system, the complex thermodynamics of crystal nuclei can sometimes…
Amplitude representations of a binary phase field crystal model are developed for a two dimensional triangular lattice and three dimensional BCC and FCC crystal structures. The relationship between these amplitude equations and the standard…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
We present a simple unifying model for crystallization and melting temperatures by showing that homogeneous nucleation and phase transformations driven by thickening of pre-existing surface layers are limiting conditions of the more general…
We study the nucleation of nearly-hard charged colloidal particles. We use Monte Carlo simulations in combination with free-energy calculations to accurately predict the phase diagrams of these particles and map them via the freezing…
Phase diagrams of binary mixtures of oppositely charged colloids are calculated theoretically. The proposed mean-field-like formalism interpolates between the limits of a hard-sphere system at high temperatures and the colloidal crystals…
We investigate with computer simulations the effect of applying an electric field on the water-to-ice transition. We use a combination of state-of-the-art simulation techniques to obtain phase boundaries and crystal growth rates (direct…
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…
We consider the problem of heterogeneous nucleation and growth. The system is described by a phase field model in which the temperature is included through thermal noise. We show that this phase field approach is suitable to describe…
Recently the supercooled Wahnstrom binary Lennard-Jones mixture was partially crystallized into ${\rm MgZn_2}$ phase crystals in lengthy Molecular Dynamics simulations. We present Molecular Dynamics simulations of a modified Kob-Andersen…
A first principle prediction of the binary nanoparticle phase diagram assembled by solvent evaporation has eluded theoretical approaches. In this paper, we show that a binary system interacting through Lennard-Jones (LJ) potential contains…
A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate…
A new approach that is a combination of classical thermodynamics and macroscopic kinetics is offered for studying the nucleation kinetics in condensed binary solutions. The theory covers the separation of liquid and solid solutions…
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 new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
Using computer simulations we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate…
Homogeneous nucleation processes are important for understanding solidification and the resulting microstructure of materials. Simulating this process requires accurately describing the interactions between atoms, hich is further…
The crystallization of a binary system is investigated in computer model which takes into account a temperature dependence of diffusion coefficient and a nonequilibrium partition of dissolved component of the alloy. The dependence of…