Related papers: Three-Dimensional Atomic-Scale Structural Transfor…
Atomic migration from metallic contacts, and subsequent filament formation, is recognised as a prevailing mechanism leading to resistive switching in memristors based on two-dimensional materials (2DMs). This study presents a detailed…
Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
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…
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…
Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…
Optically anisotropic materials are sought after for tailoring the polarization of light. Recently, colossal optical anisotropy was reported in a quasi-one-dimensional chalcogenide, Sr1.125TiS3. Compared to SrTiS3, the excess Sr in…
We used x-ray absorption spectroscopy to study the orbital symmetry and the energy band splitting of (111) LaAlO${_3}$/SrTiO${_3}$ and LaAlO${_3}$/EuTiO${_3}$/SrTiO${_3}$ heterostructures, hosting a quasi two-dimensional electron system…
Oxygen vacancy formation energies play a major role in the electric field assisted abnormal grain growth of technologically relevant polycrystalline perovskite phases. The underlying effect on the atomic scale is assumed to be a…
We analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB disconnections have been characterized for a variety of…
Solute decoration at grain boundaries (GB) leads to a number of phenomenon such as changes in interface structure,mobility,cohesion etc.Recent experimental investigations on interfacial segregation in steels are based on microstructural…
Similar to silicon that is the basis of conventional electronics, strontium titanate (SrTiO3) is the bedrock of the emerging field of oxide electronics. SrTiO3 is the preferred template to create exotic two-dimensional (2D) phases of…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various…
The presence of oxygen vacancy, as well as ordering of vacancies plays an important role in determining the electronic, ionic and thermal transport properties of many transition metal oxide materials. Controlling the concentration of oxygen…
Atomistic simulations provide the most detailed picture of grain boundary (GB) migration currently available. Nevertheless, extracting unit mechanisms from atomistic simulation data is difficult because of the zoo of competing,…
The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis…
The space of possible grain boundary structures is vast, with 5 macroscopic, crystallographic degrees of freedom that define the character of a grain boundary. While numerous datasets of grain boundaries have examined this space in part or…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for…