Related papers: Grain boundary energy models and boundary splittin…
Understanding and controlling the properties and dynamics of topological defects is a lasting challenge in the study of two-dimensional materials, and is crucial to achieve high-quality films required for technological applications. Here…
We study the crystallization of a colloidal model system in presence of secondary nanoparticles acting as impurities. Using confocal microscopy, we show that the nanoparticles segregate in the grain boundaries of the colloidal polycrystal.…
A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…
The evaporation of molecules from dust grains is crucial to understand some key aspects of the star- and the planet-formation processes. During the warm-up phase the presence of young protostellar objects induces molecules to evaporate from…
Grain boundaries (GBs) merge and grains disappear during microstructure evolution. However, the Peach-Koehler model predicts that particular stress states may reverse such a process by exerting differential Peach-Koehler forces on different…
In alloys, solute segregation at grain boundaries is classically attributed to three driving forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial energy. These effects are generally cast into a single…
A formula of grain growth rate, based on a nonlinear capillarity-driven relation, is derived to predict and interpret realistic growth processes in polycrystalline systems. The derived formula reveals how the growth and stagnation of grains…
Granular materials are heterogenous grains in contact, which are ubiquitous in many scientific and engineering applications such as chemical engineering, fluid mechanics, geomechanics, pharmaceutics, and so on. Granular materials pose a…
The success of grain boundary (GB) plane orientation fundamental zone (FZ) has connected GB structures across multiple crystallographic characters with their properties in a unique insight, but quantitative understandings of the…
Grain Boundaries (GB) whose energy is larger than twice the energy of the solid/liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures slightly below the bulk melting…
One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise…
Coarse-graining or model reduction is a term describing a range of approaches used to extend the time-scale of molecular simulations by reducing the number of degrees of freedom. In the context of molecular simulation, standard…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finite temperatures use molecular dynamics (MD), which is…
Energy barriers determine the dynamics in many physical systems like structural glasses, disordered spin systems or proteins. Here we present an approach, which is based on subdividing the configuration space in a hierarchical manner,…
Grain boundary plane distributions are widely used to infer the mechanisms governing grain boundary formation in polycrystalline materials. We show that such interpretations are inherently ambiguous. Using a unified eight-parameter boundary…
We investigate the formation of polycrystalline structures in a class of particle systems. The atomistic energy is modeled as a sum of particle energies that favor atoms being locally isometric to a reference lattice. The discrete frame…
This paper investigates the statistical behavior of two-dimensional grain microstructures during grain growth under anisotropic grain boundary characters. We employ the threshold-dynamics method, which allows for unparalleled computational…
We give a unified statement and proof of a class of wellknown mean value inequalities for nonnegative functions with a nonlinear bound on the Laplacian. We generalize these to domains with boundary, requiring a (possibly nonlinear) bound on…
We study the dynamics and morphology of grain growth with anisotropic energy and mobility of grain boundaries using a generalized phase field model. In contrast to previous studies, both inclination and misorientation of the boundaries are…