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Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
A novel phase field material point method is introduced for robust simulation of dynamic fracture in elastic media considering the most general case of anisotropic surface energy. Anisotropy is explicitly introduced through a properly…
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
Grain boundary (GB) migration governs microstructure evolution and can mediate plastic deformation through sliding or shear coupling. Numerous experimental and numerical studies have reported a wide range of behaviors associated with…
We present new level set methods for multiphase, anisotropic (weighted) motion by mean curvature of networks, focusing on wetting-dewetting problems where one out of three phases is stationary -- a good testbed for checking whether…
Many technologically useful materials are polycrystals composed of small monocrystalline grains that are separated by grain boundaries of crystallites with different lattice orientations. The energetics and connectivities of the grain…
A detailed theoretical and numerical investigation of the infinitesimal single-crystal gradient plasticity and grain-boundary theory of Gurtin (2008) "A theory of grain boundaries that accounts automatically for grain misorientation and…
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 phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…
The thermodynamic theory of dislocation/grain boundary interaction, including dislocation pile-up against, absorption by, and transfer through the grain boundary, is developed for nonuniform plastic deformations in polycrystals. The case…
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…
A numerical investigation of grain-boundary grooving by means of a Level Set method is carried out. An idealized polygranular interconnect which consists of grains separated by parallel grain boundaries aligned normal to the average…
The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown…
Anisotropy of interfacial energy is the principal driving force for material microstructure evolution yet its origins remain uncertain and a quantitative description lacking. We present and justify a concise hypothesis on the topography and…
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…
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the approach the bulk nanocrystalline material is described as a…
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…
An original thermodynamically consistent large strains-based multiphase phase-field (PF) approach of Ginzburg-Landau type is developed for studying the grain boundary (GB)-induced martensitic transformations (MTs) in polycrystalline…
Grain boundaries affect properties of polycrystalline materials. The influence of a boundary is largely determined by its energy. Grain boundary energy is often portrayed as a function of macroscopic boundary parameters representing grain…
One of the most important aims of grain boundary modeling is to predict the evolution of a large collection of grains in phenomena such as abnormal grain growth, coupled grain boundary motion, and recrystallization that occur under extreme…