Related papers: Statistics of grain microstructure evolution under…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We found that when graphene contains a small angle grain boundary the…
We characterize the force state of shear-loaded granular matter by relating the macroscopic stress to statistical properties of the force network. The purely repulsive nature of the interaction between grains naturally provides an upper…
Interactions between fluids and granular materials are prevalent on the Earth's surface. In the case of fluid flow over a sediment bed, the fluid imparts a shear stress to the granular materials. When the applied shear stress is above a…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
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…
We present quantum-based simulations of single grain boundary reflectivity of electrons in metals, Cu and Ag. We examine twin and non-twin grain boundaries using non-equilibrium Green's function and first principles methods. We also…
We solve a coarsening system with small but arbitrary anisotropic surface tension and interface mobility. The resulting size-dependent growth shapes are significantly different from equilibrium microcrystallites, and have a distribution of…
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…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
We demonstrate insights into the three-dimensional structure of defects in graphene, in particular grain boundaries, obtained via a new approach from two transmission electron microscopy images recorded at different angles. The structure is…
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…
Inspired by the chemical etching processes, where experiments show that growth rates depending on the local environment might play a fundamental role in determining the properties of the etched surfaces, we study here a model for kinetic…
In Part I of this set of two papers, a model of mesoscopic plasticity is developed for studying initial-boundary value problems of small scale plasticity. Here we make qualitative, finite element method-based computational predictions of…
High-energy synchrotron x-rays are used to track grain rotations and the micromechanical evolution of a hexagonal Ti-7Al microstructure as it is cyclically loaded below its macroscopic yield stress. The evolution of the grains through 200…
Characterizing microstructural effects on the dynamical response of materials is challenging due to the extreme conditions and the short timescales involved. For example, little is known about how grain boundary characteristics affect spall…
Experimental grain growth observations often deviate from grain growth simulations, revealing that the governing rules for grain boundary motion are not fully understood. A novel deep learning model was developed to capture grain growth…
Modeling deformation twin nucleation in magnesium has proven to be a challenging task. In particular, the absence of a heterogeneous twin nucleation model which provides accurate energetic descriptions for twin-related structures belies a…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
The microstructure of polycrystalline materials consists of networks of grain boundaries (GBs) and triple junctions (TJs), along which three GBs meet. The evolution of such microstructures may be driven by surface tension (capillarity),…