Related papers: Revealing in-plane grain boundary composition feat…
Atom probe tomography (APT) is ideally suited to characterize and understand the interplay of chemical segregation and microstructure in modern multicomponent materials. Yet, the quantitative analysis typically relies on human expertise to…
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…
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…
Significant progress in many classes of materials could be made with the availability of experimentally-derived large datasets composed of atomic identities and three-dimensional coordinates. Methods for visualizing the local atomic…
Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
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…
In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult to link the structure and atomic dynamics. Here we use a…
Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB property diagrams as functions of temperature and bulk…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
Atom probe tomography (APT) is a burgeoning characterization technique that provides compositional mapping of materials in three-dimensions at near-atomic scale. Since its significant expansion in the past 30 years, we estimate that one…
Grain boundaries (GBs) govern critical properties of polycrystals. Although significant advancements have been made in characterizing minimum energy GBs, real GBs are seldom found in such states, making it challenging to establish…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Quantitative analysis of microstructural features on the nanoscale, including precipitates, local chemical orderings (LCOs) or structural defects (e.g. stacking faults) plays a pivotal role in understanding the mechanical and physical…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
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…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…