Related papers: Three-Dimensional Atomic-Scale Structural Transfor…
We report on atomic-scale analyses of grain boundary (GB) structures and segregation in Nb3Sn coatings on Nb, prepared by the vapor-diffusion process, for superconducting radiofrequency (SRF) cavity applications, utilizing atom-probe…
A systematics of grain boundary (GB) segregation transitions and critical phenomena has been derived to expand the classical GB segregation theory. Using twist GBs as an example, this study uncovers when GB layering vs. prewetting…
Grain growth in polycrystalline materials can be impeded by grain boundary (GB) stagnation. Using atomistic simulations, we observed that during GB migration, the disruptive jumps of a few GB atoms can disturb the original ordered…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…
Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain…
Two-dimensional electron gases (2DEGs) in SrTiO$_3$ have become model systems for engineering emergent behaviour in complex transition metal oxides. Understanding the collective interactions that enable this, however, has thus far proved…
The structure and chemistry of grain boundaries (GBs) are crucial in determining polycrystalline materials' properties. Faceting and solute segregation to minimize the GB energy is a commonly observed phenomenon. In this paper, a deposition…
Abnormal grain growth (AGG) influences the properties of polycrystalline materials; however, the underlying mechanisms, particularly the role of solute segregation at the grain boundary (GB), are difficult to quantify precisely. This study…
The theoretical study of grain boundaries (GBs) in polycrystalline semiconductors is currently stalemated by their complicated nature, which is difficult to extract from any direct experimental characterization. Usually,…
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…
Observing and characterizing the complex ordering phenomena of liquid crystals subjected to external constraints constitutes an ongoing challenge for chemists and physicists alike. To elucidate the delicate balance appearing when the…
The role that grain boundary (GB) structure plays on the plasticity of interfaces with preexisting cracks and on the interface crack dynamics was investigated using MD for both <100> and <110> aluminum STGBs. In simulations with a crack at…
Polar discontinuities and structural changes at oxide interfaces can give rise to a large variety of electronic and ionic phenomena. Related effects have been intensively studied in epitaxial systems, including ferroelectric domain walls…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
A modified Metropolis atomistic simulation is proposed to model the structure of grain boundaries (GBs) and interfaces in ionic nanostructured systems and is applied to the magnetically interesting case of iron trifluoride (FeF3). We chose…
Electric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However, little is known about the underlying mechanisms. Using…
Grain Boundaries (GB) whose energy is larger than twice the energy of the solid/liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures slightly below the bulk melting…
Multi-crystalline silicon is widely used for producing low-cost and high-efficiency solar cells. During crystal growth and device fabrication, silicon solar cells contain grain boundaries (GBs) which are preferential segregation sites for…
Obtaining microscopic structure-property relationships for grain boundaries are challenging because of the complex atomic structures that underlie their behavior. This has led to recent efforts to obtain these relationships with machine…
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…