相关论文: On the reaction coordinate for seeded crystallisat…
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 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…
Solid-state synthesis is widely used in exploratory research to study various structural modifications that affect the properties (critical temperature, critical current density, irreversibility field, etc.) of superconductors. The…
We study the conditions under which and how an imposed cluster of fixed colloidal particles at prescribed positions triggers crystal nucleation from a metastable colloidal fluid. Dynamical density functional theory of freezing and Brownian…
The classic Kob-Andersen (KA) binary Lennard-Jones mixtures which are designed to prevent crystallization has been extensively studied in simulation of slow dynamics. Although crystallization can occur if a liquid system is cooled slowly,…
We present a new theoretical framework for modelling the cluster growing process. Starting from the initial tetrahedral cluster configuration, adding new atoms to the system and absorbing its energy at each step, we find cluster growing…
When a droplet is brought in contact with an undercooled surface, it wets the substrate and solidifies at the same time. The interplay between the phase transition effects and the contact-line motion, leading to its arrest, remains poorly…
Kinetic Monte Carlo approach is developed to study aspects of sintering of dispersed nanoparticles of bimodal size distributions. We explore mechanisms of neck development when sintering is initiated at elevated temperatures for nanosize…
As one of the most robust global optimization methods, simulated annealing has received considerable attention, with many variations that attempt to improve the cooling schedule. This paper introduces a variant of simulated annealing that…
A general Landau's free energy functional is used to study the dynamics of crystallization during liquid-solid Spinodal Decomposition (SD). The strong length scale selectivity imposed during the early stage of SD induces the appearance of…
Solutions of hydrodynamical equations are presented for an equation of state allowing for a first-order phase transition. The numerical analysis is supplemented by analytical treatment provided the system is close to the critical point. The…
Crystallization, a prototypical self-organization process during which a disordered state spontaneously transforms into a crystal characterized by a regular arrangement of its building blocks, usually proceeds by nucleation and growth. In…
We revisit the effect of polydispersity on the crystal nucleation of hard spheres. Using event-driven molecular dynamics simulations, we obtain the nucleation rate as a function of the supersaturation for a range of polydispersities, and…
Control of the crystallization process at the microscopic level makes it possible to generate the nanocrystalline samples with the desired structural and morphological properties, that is of great importance for modern industry. In the…
Monodispersed spherical cadmium sulfide particles were used as a model system in order to explain the size selection in the formation of colloids by aggregation of nanosize subunits. Several procedures of mixing the reactants were employed…
Equilibrium relationships involving solids are based on bulk thermodynamic properties that concern ideal crystals of infinite size. However, real processes towards equilibrium imply development of finite molecular-scale entities. The…
Flux limited X-ray surveys of galaxy clusters show that clusters come in two roughly equally proportioned varieties: "cool core" clusters (CCs) and non-"cool core" clusters (NCCs). In previous work, we have demonstrated using cosmological…
The crystallization of complex, concentrated alloys can result in atomic-level short-range order, composition gradients, and phase separation. These features govern the properties of the resulting alloy. While nucleation and growth in…
Molecular Dynamics simulations of crystallization in a supercooled liquid of Lennard-Jones particles with different range of attractions shows that the inclusion of the attractive forces from the first, second and third coordination shell…
We investigate the role of thermal fluctuations and of the finite number of monomers in small clusters of carbon atoms on the nucleation rate of carbonaceous grains. Thermal fluctuations are due to the quantized nature of the energy…