相关论文: Removing grain boundaries from three-dimensional c…
Light-activated self-propelled colloids are synthesized and their active motion is studied using optical microscopy. We propose a versatile route using different photoactive materials, and demonstrate a multiwavelength activation and…
We introduce an accurate, self-contained and automatic atom based numerical algorithm to characterize grain distributions in two dimensional Phase Field Crystal simulations. Four input parameters must be set by the user and their effect is…
We study numerically a model of non-aligning self-propelled particles interacting through steric repulsion, which was recently shown to exhibit active phase separation in two dimensions in the absence of any attractive interaction or…
Microparticles migrate in response to gradients in solute concentration through diffusiophoresis and diffusioosmosis. Merging streams of fluid with distinct solute concentrations is a common strategy for producing a steady concentration…
Single layered molybdenum disulfide with a direct bandgap is a promising two-dimensional material that goes beyond graphene for next generation nanoelectronics. Here, we report the controlled vapor phase synthesis of molybdenum disulfide…
Motivated by recent experiments, we study a system of self-propelled colloids that experience short-range attractive interactions and are confined to a surface. Using simulations we find that the phase behavior for such a system is…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
The evolution of two grains, which lie on a substrate and are in contact with each other, can be roughly described by a model in which the exterior surfaces of the grains evolve by surface diffusion and the grain boundary, namely the…
Synthetic driving force molecular dynamics simulations were utilized to survey grain boundary mobility in three classes of incoherent {\Sigma}3 twin boundaries: <112>, <110>, and <111> tilt boundaries. These boundaries are faceted on low…
We study the appearance and properties of cluster crystals (solids in which the unit cell is occupied by a cluster of particles) in a two-dimensional system of self-propelled active Brownian particles with repulsive interactions.…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
Switching on high activity in a relatively dense system of active Janus colloids, we observe fast clustering, followed by cluster aggregation towards full phase separation. The phase separation process is however interrupted when large…
We investigate a two-dimensional system of active Brownian dumbbells using molecular dynamics simulations. In this model, each dumbbell is driven by an active force oriented perpendicular to the axis connecting its two constituent beads. We…
Using a phase field crystal model we study the structure and dynamics of a drop of colloidal suspension during evaporation of the solvent. We model an experimental system where contact line pinning of the drop on the substrate is…
Recently, there has been much interest in activity-induced phase separations in concentrated suspensions of "active Brownian particles" (ABPs), self-propelled spherical particles whose direction of motion relaxes through thermal rotational…
One method for computationally determining phase boundaries is to explicitly simulate a direct coexistence between the two phases of interest. Although this approach works very well for fluid-fluid coexistences, it is often considered to be…
Granular systems confined in vertically vibrated shallow horizontal boxes (quasi two-dimensional geometry) present a liquid to solid phase transition when the frequency of the periodic forcing is increased. An effective model, where grains…
Determining fluid-crystal phase boundaries via direct-coexistence methods can be challenging due to the fact that the simulation box can introduce crystal strain. Recently, a direct-coexistence approach was developed which allows one to…