Related papers: A molecular dynamics study of path-dependent grain…
A continuum dislocation model of formation of grains whose boundaries have a non-vanishing thickness is proposed. For a single crystal deforming in simple shear the lamellar structure of grains with thin layers containing dislocations as…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and…
Recognition of the role of extended defects on local phase transitions has led to the conceptualization of the defect phase, localized thermodynamically stable interfacial states that have since been applied in a myriad of material systems…
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…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
Microstructural evolution in structural materials is known to occur in response to mechanical loading and can often accommodate substantial plastic deformation through the coupled motion of grain boundaries (GBs). This can produce desirable…
We present a two-dimensional granular model for the mechanical behavior of an ensemble of globular grains, during solidification. The grain structure is produced by a Voronoi tessellation based on an array of predefined nuclei. We consider…
We describe numerical solutions of two non potential models of pattern formation in nonequilibrium systems to address the motion and decay of grain boundaries separating domains of stripe configurations of different orientations. We first…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
Nanocrystalline silicon and silicon-germanium alloys are promising thermoelectric materials that have achieved substantially improved figure of merits compared to their bulk counterparts. This enhancement is typically attributed to a…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
A model for ionic and electronic grain boundary transport through thin films, scales or membranes with columnar grain structure is introduced. The grain structure is idealized as a lattice of identical hexagonal cells - a honeycomb pattern.…
Amorphous grain boundary complexions lack long-range crystalline order but are not featureless, as distinct gradients in structural short-range order have been reported through their thickness. In this work, we test the hypothesis that the…
We investigate the diffusion of a grain boundary in a crystalline material. We consider in particular the case of a regularly spaced low-angle grain boundary schematized as an array of dislocations that interact with each other through…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling…
Molecular dynamics simulations are used to investigate strain localization in a model nanocrystalline metal. The atomic mechanisms of such catastrophic failure are first studied for two grain sizes of interest. Detailed analysis shows that…
Most technologically useful materials are polycrystalline microstructures composed of a myriad of small monocrystalline grains separated by grain boundaries. The energetics and connectivities of grain boundaries play a crucial role in…
Using a phase-field model, we study the surface diffusion-controlled grooving of a moving grain boundary under the influence of an external magnetic field in thin films of a nonmagnetic material. The driving force for the grain boundary…