Related papers: An Experimentally Informed Continuum Grain Boundar…
Crystal defects are often rationalized through broken-bond counting via the nearest neighbor coordination number. In this work, we highlight that this perspective overlooks intrinsic heterogeneities in interatomic spacing that decisively…
Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…
Many physical systems can be modeled as large sets of domains "glued" together along boundaries - biological cells meet along cell membranes, soap bubbles meet along thin films, countries meet along geopolitical boundaries, and metallic…
Grain Growth strongly influences the mechanical behavior of materials, making its prediction a key objective in microstructural engineering. In this study, several deep learning approaches were evaluated, including recurrent neural networks…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
Accurate modeling of polycrystalline microstructure evolution under strong crystallographic heterogeneities remains a major challenge for full-field numerical methods at the mesoscopic scale. In this work, we present a high-fidelity…
Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…
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…
Abnormal grain growth in the presence of second phase particles is investigated with the help of a two-dimensional Monte Carlo simulation. An aggregate of equiaxed grains is considered with constant grain boundary energy and mobility. The…
The size distribution of grains is a fundamental characteristic of polycrystalline solids. In the absence of deformation, the grain-size distribution is controlled by normal grain growth. The canonical model of normal grain growth,…
Recrystallization is a phenomenon in which a plastically deformed polycrystalline microstructure with a high dislocation density transforms into another that has low dislocation density. This evolution is driven by the stored energy in…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…
In turbulence modeling, we are concerned with finding closure models that represent the effect of the subgrid scales on the resolved scales. Recent approaches gravitate towards machine learning techniques to construct such models. However,…
We explore the effects of surface tension and mobility models in simulations of grain growth using threshold dynamics algorithms that allow performing large scale simulations, while naturally capturing the Herring angle condition at…
A dynamical atomistic chain to simulate mechanical properties of a one-dimensional material with zero temperature may be modelled by the molecular dynamics (MD) model. Because the number of particles (atoms) is huge for a MD model, in…
Nanocrystalline metals with average grain sizes of only a few nanometers have recently been observed to fail through the formation of shear bands. Here, we investigate this phenomenon in nanocrystalline Ni which has had its grain structure…
Many technologically useful materials are polycrystals composed of a myriad of small monocrystalline grains separated by grain boundaries. Dynamics of grain boundaries play an essential role in defining the materials properties across…
Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and…
The standard (``fine-grained'') interpretation of quantum density functional theory, in which densities are specified with infinitely-fine spatial resolution, is mathematically unruly. Here, a coarse-grained version of DFT, featuring…