相关论文: Creating Continuously Graded Microstructures with …
Grain boundaries (GBs) are frequently implicated as key defect structures facilitating metal hydride formation, yet their specific role remains poorly understood due to their structural complexity. Here, we investigate hydrogen insertion in…
Several experimental studies have referred to the grain boundary (GB) defect as the origin of the ferromagnetism in ZnO. However, the mechanism of this hypothesis has never been confirmed. Present study investigates the atomic structure and…
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…
Graphene nanoribbons (GNRs) are atomically precise stripes of graphene with tunable electronic properties, making them promising for room-temperature switching applications like field-effect transistors (FETs). However, challenges persist…
In this study, sub-angstrom spatial resolution is achieved in mapping and spectroscopy of atoms and bonds within polygonal grain boundaries (GBs) of graphite using Scanning Tunneling Microscopy (STM). Robust van Hove singularities (VHS) are…
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…
Nanocrystalline metals with average grain sizes of only a few nanometers have recently been observed to fail through the formation of shear bands. Here, we investigate this phenomenon in nanocrystalline Ni which has had its grain structure…
The use of artificial gauge fields enables systems of uncharged particles to behave as if affected by external fields. Generated by geometry or external modulation, artificial gauge fields have been instrumental in demonstrating topological…
The accumulation of helium bubbles at grain boundaries (GBs) critically degrades the mechanical integrity of structural materials in nuclear reactors. While GBs act as sinks for radiation-induced defects, their inherent structural…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
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…
Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on the…
Predicting the shape of grain boundaries is essential to control results of the growth of large graphene crystals. A global energy minimum search predicting the most stable final structure contradicts experimental observations. Here we…
Flexoelectricity is a type of ubiquitous and prominent electromechanical coupling, pertaining to the response of electrical polarization to mechanical strain gradients while not restricted to the symmetry of materials. However, large…
Grain boundary-based mechanisms are known to control the plastic deformation and failure of nanocrystalline metals, with manipulation of the boundary structure a promising path for tuning this response. In this study, the role of…
The internal energy associated with the defect microstructure of strongly deformed crystals provides an important driving force for grain boundary motion during recrystallization. Typical dislocation microstructures are strongly…
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,…
The architectures of biological hard materials reveal finely tailored complex assemblies of mineral crystals. Numerous recent studies associate the design of these local assemblies with impressive macroscopic response. Reproducing such…
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…