Related papers: Characterization and visualization of grain bounda…
We present the results of a computer simulation of the atomic structures of large-angle symmetrical tilt grain boundaries (GBs) $\Sigma 5$ (misorientation angles $\q{36.87}{^{\circ}}$ and $\q{53.13}{^{\circ}}$), $\Sigma 13$ (misorientation…
Dislocation dynamics simulation is used to investigate the effect of grain size and grain shape on the flow stress in model copper grains. We consider grains of 1.25-10 $\mu$m size, three orientations (<135>, <100> and <111>) and three…
In material science, image segmentation is of great significance for quantitative analysis of microstructures. Here, we propose a novel Weighted Propagation Convolution Neural Network based on U-Net (WPU-Net) to detect boundary in…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain…
Oriented attachment (OA) has become a well-recognized mechanism for the growth of metal, ceramic, and biomineral crystals. While many computational and experimental studies of OA have shown that particles can attach with some misorientation…
We study the phenomenon of grain-boundary premelting for temperatures below the melting point in the phase-field crystal model of a pure material with hexagonal ordering in two dimensions. We investigate the structures of symmetric tilt…
The grain boundary-mediated mechanisms that control plastic deformation of nanocrystalline metals should cause evolution of the grain boundary network, since they directly alter misorientation relationships between crystals. Unfortunately,…
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 cross-slip process of a screw $<$a$>$ dislocation from the basal to the prismatic plane in magnesium was studied using the density functional theory and the molecular dynamics calculations. An atomistic method for calculating the total…
High energy x-ray diffraction microscopy was used to image the microstructure of $\alpha$-Fe before and after a 600 $^\circ$C anneal. These data were used to determine the areas, curvatures, energies, and velocities of approximately 40,000…
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials, but the effects of lattice ordering and distinct atomic…
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…
Recent advances in the numerical representation of materials opened the way for successful machine learning of grain boundary (GB) energies and the classification of GB mobility and shear coupling. Two representations were needed for these…
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…
We develop a conformal geometric model for grain boundaries in graphene based on a periodic line of alternating disclinations. Within the framework of (2+1)-dimensional gravity, we solve a reduced form of the Einstein equations to determine…
We develop an explicit and tractable representation of a twist-grain-boundary phase of a smectic A liquid crystal. This allows us to calculate the interaction energy between grain boundaries and the relative contributions from the bending…
The behavior of dislocations is essential to understand material properties, but their subsurface dynamics that are representative of bulk phenomena cannot be resolved by conventional transmission electron microscopy (TEM). Dark field X-ray…
This paper evaluates qualitatively as well as quantitatively the accuracy of a recently proposed Peierls--Nabarro Finite Element (PN-FE) model for dislocations by a direct comparison with an equivalent molecular statics simulation. To this…
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…