Related papers: Grain Boundary Structures and Collective Dynamics …
Amorphous grain boundary complexions act as toughening features within a microstructure because they can absorb dislocations more efficiently than traditional grain boundaries. This toughening effect should be a strong function of the local…
Grain growth in polycrystals is one of the principal mechanisms that take place during heat treatment of metallic components. This work treats an aspect of the anisotropic grain growth problem. By applying the first principles of…
Researchers are currently exploring nanoporous two-dimensional materials, such as hexagonal boron nitride (hBN), as potential desalination membranes. Here, we study the effect of grain boundaries (GBs) and interfacial electrostatic…
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…
Today the study of two-dimensional (2D) materials has become one of the key objectives of materials science. Unlike their three-dimensional counterparts, 2D materials can simultaneously demonstrate unique transport and mechanical properties…
While computational methods for the study of point defects in materials have received significant attention, methods for the investigation of grain boundaries require further development. In this study, we applied a genetic algorithm to…
Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon…
We discuss the modelling of grain boundary dynamics within an amplitude equations description, which is derived from classical density functional theory or the phase field crystal model. The relation between the conditions for periodicity…
Most metallic and ceramic materials are comprised of a space-filling collection of crystalline grains separated by grain boundaries. While this grain structure has been studied for more than a century, there few rigorous results regarding…
Local chemical ordering strongly influences the behavior of complex concentrated alloys, yet its characterization remains challenging due to the nanoscale dimensions and scattered spatial distribution of the ordered domains. Here, we study…
Knowledge about grain boundary migration is a prerequisite for understanding and ultimately modulating the properties of polycrystalline materials. Evidence from experiments and molecular dynamics (MD) simulations suggests that the…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
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…
The evolution of two grains, which lie on a substrate and are in contact with each other, can be roughly described by a model in which the exterior surfaces of the grains evolve by surface diffusion and the grain boundary, namely the…
Twinning in crystalline materials plays an important role in many transformation and deformation processes, where underlying mechanisms can be strongly influenced by the structural, energetic and kinetic properties of associated twin…
Axial segregation of a binary mixture of grains in a rotating drum is studied using Molecular Dynamics (MD) simulations. A force scheme leading to a constant restitution coefficient is used and shows that axial segregation is possible…
Two-dimensional (2D) crystals, such as graphene, hexagonal boron nitride and transitional metal dichalcogenides, have attracted tremendous amount of attention over the past decade due to their extraordinary thermal, electrical and optical…
We identify a finite wavenumber instability of a 90$^{\circ}$ tilt grain boundary in three dimensional lamellar phases which is absent in two dimensional configurations. Both a stability analysis of the slowly varying amplitude or envelope…
A theoretical-computational framework is proposed for predicting the failure behavior of two anisotropic brittle materials, namely, single crystal magnesium and boron carbide. Constitutive equations are derived, in both small and large…
Grain boundaries have extensive influence on the performance of crystal materials. However, the atomic-scale structure and its relation with local and crystallographic symmetries remain elusive in low-symmetry crystals. Herein, we find that…