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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…
The emergence of macroscopic variables can be effected through {\it coarse graining}. Despite practical and fundamental benefits conveyed by this partitioning of state space, the apparently subjective nature of the selection of coarse…
The properties of interstellar grains can now be defined by a rapidly growing wealth of observational data. We rely upon models to combine these data with unobserved properties such as the size distribution of grains, their structure and…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
The large time and length scales and, not least, the vast number of particles involved in industrial-scale simulations inflate the computational costs of the Discrete Element Method (DEM) excessively. Coarse grain models can help to lower…
Grain microstructures are crucial to the mechanical properties, performance, and often lifetime of metallic components. Hence, the prediction of grain microstructures emerging from solidification processes at relevant macroscopic scale is…
Grain growth is a ubiquitous and fundamental phenomenon observed in the cellular structures with the grain assembly separated by a network of grain boundaries, including metals and ceramics. However, the underlying mechanism of grain growth…
A thermodynamically consistent phase-field model is developed to study the non-isothermal grain coalescence during the sintering process, with a potential application to the simulation in unconventional sintering techniques, e.g. spark…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
The three-dimensional microstructure of Ni, observed after five annealing intervals, was compared to simulations of grain growth using the threshold dynamics method with the assumption of capillarity as the only driving force. A…
Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…
Data based materials science is the new promise to accelerate materials design. Especially in computational materials science, data generation can easily be automatized. Usually, the focus is on processing and evaluating the data to derive…
In the theoretical development of normal grain growth, the roles of "drift" (curvature effect) and "diffusion" (stochastic effect) have been an open question for many years. By coupling contributions of microstructure entropy and grain…
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…
A continuum grain boundary model is developed that uses experimentally measured grain boundary energy data as a function of misorientation to simulate idealized grain boundary evolution in a 1-D grain array. The model uses a continuum…
Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…
The comprehensive characterization of the structure of complex networks is essential to understand the dynamical processes which guide their evolution. The discovery of the scale-free distribution and the small world property of real…
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain…
Atomistic simulations provide the most detailed picture of grain boundary (GB) migration currently available. Nevertheless, extracting unit mechanisms from atomistic simulation data is difficult because of the zoo of competing,…
The evolution of grain structures in materials is a complex and multiscale process that determines the material's final properties. Understanding the dynamics of grain growth is a key factor for controlling this process. We propose a…