相关论文: On the reaction coordinate for seeded crystallisat…
The bent-core liquid crystals (LCs) are highly regarded as the next-generation materials for electro-optic devices. The nematic (N) phase of these LCs possesses highly ordered smectic-like cybotactic clusters which are promising in terms of…
We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n=4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with…
The free energy of a 600-atom Lennard-Jones cluster is calculated as a function of surface and bulk crystallinity in order to study the structural transformations that occur in the core of medium sized clusters. Within the order parameter…
We determine the full kinetic phase diagram for nucleation and growth of crystal phases in a suspension of charged colloids. We calculate nucleation barrier heights for face-centered cubic (fcc) and body-centered cubic (bcc) crystal phases…
The process of homogeneous crystal nucleation has been considered in a model liquid, where the interparticle interaction is described by a short-range spherical oscillatory potential. Mechanisms of initiating structural ordering in the…
The formation, growth, structure and cluster size distribution (CSD) properties in a two-dimensional system of particles interacting with Lennard-Jones (LJ) potential under controlled cooling condition have been studied using Monte-Carlo…
The growth history of the inner core is inherently linked to the thermal history of the Earth. The crystallization of the inner core may have been delayed by supercooling, and went through an initial phase of fast growth after the…
Despite its fundamental and technological importance, a microscopic understanding of the crystallization process is still elusive. By computer simulations of the hard-sphere model we reveal the mechanism by which thermal fluctuations drive…
We introduce the concept of seeding of crystallization in time by studying the dynamics of an ensemble of coupled continuous time crystals. We demonstrate that a single subsystem in a broken-symmetry phase acting as a nucleation center may…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
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…
It is far well accepted that the morphology of nanoparticles and nanoalloys is of paramount importance to understand their properties. Furthemore, the morphology depends on the growth mechanism with coalescence generally accepted as one the…
Heterogeneous nucleation is central to many familiar first-order phase transitions such as the freezing of water and the solidification of metals, and it can also play a crucial role in cosmology. We examine nucleation seeded by preexisting…
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the formation of a pre-structured region of high bond-orientational…
We systematically study the relationship between equilibrium and non-equilibrium phase diagrams of a system of short-ranged attractive colloids. Using Monte Carlo and Brownian dynamics simulations we find a window of enhanced…
We introduce a global optimization approach for binary clusters that for a given cluster size is able to directly search for the structure and composition that has the greatest stability. We apply this approach to binary Lennard-Jones…
Understanding the mechanism of nucleation of the stable phase inside the metastable parent phase during a first order phase transition has been a subject of outstanding interest in natural science. The problem becomes even more challenging…
Ice nucleation plays a significant role in a large number of natural and technological processes, but it is challenging to investigate experimentally because of the small time (ns) and short length scales (nm) involved. On the other hand,…
We study the spontaneous nucleation and crystallization of linear and cyclic chains of flexibly connected hard spheres using extensive molecular dynamics simulations. To this end, we present a novel event-driven molecular dynamics…
On the basis of microscopic statistical mechanics of simple liquids the orientational interaction between clusters consisting of a particle and its nearest neighbors is estimated. It is shown that there are ranges of density and temperature…