Related papers: Tilt grain boundaries of hexagonal structures: a s…
The properties of interstellar grains can now be defined by a rapidly growing wealth of observational data. We rely upon models to combine these data with unobserved properties such as the size distribution of grains, their structure and…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
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…
In this paper, we consider band-structure calculations governed by the Helmholtz or Maxwell equations in piecewise homogeneous periodic materials. Methods based on boundary integral equations are natural in this context, since they…
Grain boundaries in ultrafine grained (UFG) materials processed by severe plastic deformation (SPD) are often called "non-equilibrium" grain boundaries. Such boundaries are characterized by excess grain boundary energy, presence of long…
The interplay between the diffusion-controlled dynamics of a solidification front and the trajectory of a grain boundary groove at the solid-liquid interface is studied by means of thin-sample directional solidification experiments of a…
Non-topological defects such as grain boundaries abound in pattern forming systems, arising from local variations of pattern properties such as amplitude, wavelength, orientation, etc. We introduce the idea of treating such non-topological…
Grain-boundary grooving is a general phenomenon occurring in all polycrystalline materials at the intersection between the grain-boundary and the interface or free surface. It has been studied theoretically for some time. Grain-boundary…
Precise control and in-depth understanding of the interfaces is crucial for the functionality-oriented material design with desired properties. Herein, via modifying the long-standing bicrystal strategy, we proposed a novel nanowelding…
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…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
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 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…
We present a phase-field approximation of sharp-interface energies defined on partitions, designed for modeling grain boundaries in polycrystals. The independent variable takes values in the orthogonal group $\mathrm{O}(d)$ modulo a lattice…
In light of the race towards macroscale superlubricity of graphitic contacts, the effect of grain boundaries on their frictional properties becomes of central importance. Here, we elucidate the unique frictional mechanisms characterizing…
Using molecular dynamics simulations and first principles calculations, we have studied the structure and mechanical strength of tilt grain boundaries in graphene sheets that arise during CVD growth of graphene on metal substrates.…
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…
A grain boundary which separates domains with different orientation along the c-axis is analyzed. The coupling of two parallel superconducting planes whose order parameters are rotated leads to interesting properties which are expected to…
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…
Despite the structures and properties of tilt grain boundaries of graphite surface and graphene have been extensively studied, their effect on the structures and electronic spectra of graphene layers has not been fully addressed. Here we…