Related papers: Correlating grain boundary character and compositi…
Presolar silicon carbide (SiC) grains in meteoritic samples can help constrain circumstellar condensation processes and conditions in C-rich stars and core-collapse supernovae. This study presents our findings on eight presolar SiC grains…
While the microscopic structure of defected solid crystalline materials has significant impact on their physical properties, efficient and accurate determination of a given polycrystalline microstructure remains a challenge. In this paper…
This article presents a measurement technique and data analysis tool to perform 3D grain distribution mapping and indexing of oligocrystalline samples using neutrons: Laue three-dimensional neutron diffraction (Laue3DND). The approach…
Rich data and powerful machine learning models allow us to design drugs for a specific protein target \textit{in silico}. Recently, the inclusion of 3D structures during targeted drug design shows superior performance to other target-free…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
Nanocrystalline metals, i.e. metals with grain sizes from 5 to 50 nm, display technologically interesting properties, such as dramatically increased hardness, increasing with decreasing grain size. Due to the small grain size, direct…
Modern engineering alloys have bespoke microstructures, where features such as precipitates are used to control properties. In many Ni-based alloys, carbo-nitride precipitates are introduced to strengthen and improve performance. These…
Controlling quantum light-matter interactions at scales smaller than the diffraction limit at the single quantum emitter level is a critical challenge to the goal of advancing quantum technologies. We introduce a novel material platform…
Large-area two-dimensional (2D) materials for technical applications can now be produced by chemical vapor deposition (CVD). Unfortunately, grain boundaries (GBs) are ubiquitously introduced as a result of the coalescence of grains with…
Extracting the grain size from the microscopic images is a rigorous task involving much human expertise and manual effort. While calculating the grain size, we will be utilizing a finite number of particles which may lead to an uncertainty…
Grain boundary self-diffusion of $^{57}$Co, $^{51}$Cr, $^{59}$Fe and $^{54}$Mn in a coarse-grained, single-phase fcc CoCrFeMnNi high entropy alloy is measured in a wide temperature range of 643 to 1273~K in both C- and B-type kinetic…
We design, fabricate and test heterogeneous architected polycrystals, composed of hard plastomers and soft elastomers, which thus show outstanding mechanical resilience and energy dissipation simultaneously. Grain boundaries that separate…
Grain boundary chemistry plays a critical role for the properties of metals and alloys, yet there is a lack of consistent datasets for alloy design and development. With the advent of artificial intelligence and machine learning in…
The functionality of materials is determined by their composition and microstructure, that is, the distribution and orientation of crystalline grains, grain boundaries and the defects within them. The characterisation of the material's…
We propose a novel approach to detect the binding between proteins making use of the anomalous diffraction of natively present heavy elements inside the molecule 3D structure. In particular, we suggest considering sulfur atoms contained in…
Grain boundary plane distributions are widely used to infer the mechanisms governing grain boundary formation in polycrystalline materials. We show that such interpretations are inherently ambiguous. Using a unified eight-parameter boundary…
Generating molecules that bind to specific proteins is an important but challenging task in drug discovery. Previous works usually generate atoms in an auto-regressive way, where element types and 3D coordinates of atoms are generated one…
We report significantly improved accuracy of grain boundary segmentation using Convolutional Neural Networks (CNN) trained on a combination of real and generated data. Manual segmentation is accurate but time-consuming, and existing…
Amorphous solids exhibit structural short-range order despite lacking long-range crystalline order, with this structural descriptor found to be important for determining mechanical properties. Nanobeam electron diffraction offers a…